MMsINC Database Search


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MMsINC code: MMs02792111

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OCc1ccccc1-c1ccccc1NC

InChI:

InChI=1/C14H15NO/c1-15-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-16/h2-9,15-16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0691 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.37874	SlogP: 3.154	Reactive groups: 0

Topological Properties
Globularity: 0.26162	Sterimol/B1: 2.22006	Sterimol/B2: 2.31568	Sterimol/B3: 5.30615
Sterimol/B4: 6.90288	Sterimol/L: 11.9892

Surface and Volume Properties
Accessible surface: 434.991	Positive charged surface: 287.341	Negative charged surface: 146.265	Volume: 223.125
Hydrophobic surface: 373.53	Hydrophilic surface: 61.461

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.