MMsINC Database Search


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MMsINC code: MMs02818256

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

OCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C16H15NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11,18H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3127 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.10771	SlogP: 3.7147	Reactive groups: 0

Topological Properties
Globularity: 0.130018	Sterimol/B1: 2.21446	Sterimol/B2: 4.9982	Sterimol/B3: 5.08258
Sterimol/B4: 5.85811	Sterimol/L: 12.0947

Surface and Volume Properties
Accessible surface: 468.081	Positive charged surface: 278.18	Negative charged surface: 184.613	Volume: 246.625
Hydrophobic surface: 390.028	Hydrophilic surface: 78.053

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.