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CHEMBLOCK-ZINC03627380

MMsINC code: MMs00539132

Type: Ionized
Formula: C₂₁H₂₄NO₅-

SMILES:

O(CC(=O)NC(CC(=O)[O-])c1ccc(OC)cc1)c1ccccc1C(C)C

InChI:

InChI=1/C21H25NO5/c1-14(2)17-6-4-5-7-19(17)27-13-20(23)22-18(12-21(24)25)15-8-10-16(26-3)11-9-15/h4-11,14,18H,12-13H2,1-3H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6655 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.425 g/mol	logS: -4.75523	SlogP: 2.2904	Reactive groups: 0

Topological Properties
Globularity: 0.102455	Sterimol/B1: 2.10631	Sterimol/B2: 4.57479	Sterimol/B3: 5.73058
Sterimol/B4: 8.80464	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 671.502	Positive charged surface: 430.344	Negative charged surface: 241.158	Volume: 364.625
Hydrophobic surface: 506.388	Hydrophilic surface: 165.114

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

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:

MMs00539131
CHEMBLOCK-ZINC03627380