MMsINC Database Search


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MMsINC code: MMs03301517

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

o1c(-c2ccccc2)c(nc1-c1ccccc1O)C

InChI:

InChI=1/C16H13NO2/c1-11-15(12-7-3-2-4-8-12)19-16(17-11)13-9-5-6-10-14(13)18/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4383 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -5.23169	SlogP: 4.02262	Reactive groups: 0

Topological Properties
Globularity: 0.0311656	Sterimol/B1: 2.24784	Sterimol/B2: 2.31789	Sterimol/B3: 3.42781
Sterimol/B4: 7.08391	Sterimol/L: 15.2891

Surface and Volume Properties
Accessible surface: 488.267	Positive charged surface: 289.78	Negative charged surface: 198.487	Volume: 247.75
Hydrophobic surface: 428.837	Hydrophilic surface: 59.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.