MMsINC Database Search


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MMsINC code: MMs00342799

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1ccc(cc1)C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H17NO2/c1-10-3-8-14-15(12-4-6-13(19)7-5-12)9-16(20)18-17(14)11(10)2/h3-8,15,19H,9H2,1-2H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0464 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.56766	SlogP: 3.48314	Reactive groups: 0

Topological Properties
Globularity: 0.241663	Sterimol/B1: 2.94849	Sterimol/B2: 3.5515	Sterimol/B3: 4.88618
Sterimol/B4: 6.71905	Sterimol/L: 13.2009

Surface and Volume Properties
Accessible surface: 487.8	Positive charged surface: 285.549	Negative charged surface: 202.251	Volume: 261.625
Hydrophobic surface: 384.064	Hydrophilic surface: 103.736

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.