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BACHEM-ZINC04899631

MMsINC code: MMs00485128

Type: Ionized
Formula: C₂₄H₂₄NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1C2C(CC1C(=O)[O-])CCCC2

InChI:

InChI=1/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/p-1/t15-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7259 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.459 g/mol	logS: -5.93925	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0969297	Sterimol/B1: 3.5272	Sterimol/B2: 4.14548	Sterimol/B3: 4.96673
Sterimol/B4: 7.71955	Sterimol/L: 16.7768

Surface and Volume Properties
Accessible surface: 619.943	Positive charged surface: 375.226	Negative charged surface: 235.167	Volume: 378.375
Hydrophobic surface: 546.089	Hydrophilic surface: 73.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00485127
BACHEM-ZINC04899631