MMsINC Database Search


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MMsINC code: MMs00731523

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

OCn1c2c(cc(cc2)C)c2c1cccc2

InChI:

InChI=1/C14H13NO/c1-10-6-7-14-12(8-10)11-4-2-3-5-13(11)15(14)9-16/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3479 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.39235	SlogP: 3.31912	Reactive groups: 0

Topological Properties
Globularity: 0.0244022	Sterimol/B1: 2.49633	Sterimol/B2: 2.80451	Sterimol/B3: 4.1896
Sterimol/B4: 6.13047	Sterimol/L: 12.5802

Surface and Volume Properties
Accessible surface: 430.053	Positive charged surface: 241.15	Negative charged surface: 177.188	Volume: 215.75
Hydrophobic surface: 368.546	Hydrophilic surface: 61.507

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.