MMsINC Database Search


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MMsINC code: MMs02902866

Type: Neutral
Formula: C₉H₉NO

SMILES:

Oc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C9H9NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-5,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2735 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.62622	SlogP: 2.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0165248	Sterimol/B1: 2.05704	Sterimol/B2: 2.5015	Sterimol/B3: 3.61882
Sterimol/B4: 4.28221	Sterimol/L: 11.0681

Surface and Volume Properties
Accessible surface: 341.645	Positive charged surface: 200.925	Negative charged surface: 135.156	Volume: 147.25
Hydrophobic surface: 261.533	Hydrophilic surface: 80.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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.