MMsINC Database Search


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MMsINC code: MMs02816212

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1c2cc(ccc2OC1)-c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H13NO2/c1-17-9-13(12-4-2-3-5-14(12)17)11-6-7-15-16(8-11)19-10-18-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4588 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.95027	SlogP: 3.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0540937	Sterimol/B1: 2.25492	Sterimol/B2: 3.12872	Sterimol/B3: 3.32516
Sterimol/B4: 7.71018	Sterimol/L: 14.191

Surface and Volume Properties
Accessible surface: 471.153	Positive charged surface: 302.595	Negative charged surface: 163.519	Volume: 245.625
Hydrophobic surface: 401.527	Hydrophilic surface: 69.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.