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ASINEX-ZINC04202955

MMsINC code: MMs00317592

Type: Ionized
Formula: C₁₀H₉O₂-

SMILES:

O=C([O-])c1cc2CCCc2cc1

InChI:

InChI=1/C10H10O2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0129 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -2.97575	SlogP: 0.53874	Reactive groups: 0

Topological Properties
Globularity: 0.047555	Sterimol/B1: 2.68323	Sterimol/B2: 2.83704	Sterimol/B3: 3.00908
Sterimol/B4: 4.99137	Sterimol/L: 11.2918

Surface and Volume Properties
Accessible surface: 343.035	Positive charged surface: 188.599	Negative charged surface: 154.436	Volume: 156.625
Hydrophobic surface: 253.94	Hydrophilic surface: 89.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00317591
ASINEX-ZINC04202955