MMsINC Database Search


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MMsINC code: MMs02277152

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(Cc1ccccc1C(=O)NC)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-17-16(19)14-10-6-5-9-13(14)11-15(18)12-7-3-2-4-8-12/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6361 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.1314	SlogP: 2.41777	Reactive groups: 0

Topological Properties
Globularity: 0.0374587	Sterimol/B1: 2.15512	Sterimol/B2: 2.67811	Sterimol/B3: 3.30226
Sterimol/B4: 8.93642	Sterimol/L: 13.8996

Surface and Volume Properties
Accessible surface: 488.095	Positive charged surface: 305.667	Negative charged surface: 182.428	Volume: 261.5
Hydrophobic surface: 429.453	Hydrophilic surface: 58.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.