MMsINC Database Search


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MMsINC code: MMs02175541

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OC(C(N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4817 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.61516	SlogP: 2.611	Reactive groups: 0

Topological Properties
Globularity: 0.0587774	Sterimol/B1: 3.04489	Sterimol/B2: 3.60814	Sterimol/B3: 3.71681
Sterimol/B4: 3.83818	Sterimol/L: 14.2414

Surface and Volume Properties
Accessible surface: 437.624	Positive charged surface: 248.118	Negative charged surface: 189.506	Volume: 221.75
Hydrophobic surface: 370.359	Hydrophilic surface: 67.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.