MMsINC Database Search


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MMsINC code: MMs00124203

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

OCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C14H13NO/c16-10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6797 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.21293	SlogP: 3.0532	Reactive groups: 0

Topological Properties
Globularity: 0.0649582	Sterimol/B1: 2.53112	Sterimol/B2: 2.82716	Sterimol/B3: 2.9033
Sterimol/B4: 8.24834	Sterimol/L: 11.9328

Surface and Volume Properties
Accessible surface: 426.067	Positive charged surface: 245.122	Negative charged surface: 170.088	Volume: 216.125
Hydrophobic surface: 371.987	Hydrophilic surface: 54.08

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.