MMsINC Database Search


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MMsINC code: MMs00007250

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(=O)c1c2c([nH]cc2)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5494 kcal/mol

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

Topological Properties
Globularity: 0.0104591	Sterimol/B1: 2.3735	Sterimol/B2: 2.3766	Sterimol/B3: 4.1429
Sterimol/B4: 5.201	Sterimol/L: 11.6724

Surface and Volume Properties
Accessible surface: 366.289	Positive charged surface: 230.853	Negative charged surface: 129.872	Volume: 168.625
Hydrophobic surface: 280.557	Hydrophilic surface: 85.732

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.