MMsINC Database Search


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MMsINC code: MMs00003685

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0243 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.05651	SlogP: 1.9545	Reactive groups: 0

Topological Properties
Globularity: 0.00888949	Sterimol/B1: 2.37305	Sterimol/B2: 2.37705	Sterimol/B3: 3.81649
Sterimol/B4: 4.65926	Sterimol/L: 12.632

Surface and Volume Properties
Accessible surface: 371.923	Positive charged surface: 229.651	Negative charged surface: 136.381	Volume: 170.375
Hydrophobic surface: 285.316	Hydrophilic surface: 86.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.