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NANOSIN-ZINC04258298

MMsINC code: MMs02205814

Type: Ionized
Formula: C₂₅H₂₆NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C25H27NO4/c27-23(26-22-4-2-1-3-21(22)24(28)29)15-30-20-7-5-19(6-8-20)25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18H,9-15H2,(H,26,27)(H,28,29)/p-1/t16-,17+,18-,25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6225 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.486 g/mol	logS: -8.46632	SlogP: 3.5354	Reactive groups: 0

Topological Properties
Globularity: 0.027163	Sterimol/B1: 3.6553	Sterimol/B2: 3.65959	Sterimol/B3: 4.40593
Sterimol/B4: 5.4525	Sterimol/L: 21.0898

Surface and Volume Properties
Accessible surface: 673.854	Positive charged surface: 427.278	Negative charged surface: 246.576	Volume: 390.5
Hydrophobic surface: 551.735	Hydrophilic surface: 122.119

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

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:

MMs02205813
NANOSIN-ZINC04258298