MMsINC Database Search


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MMsINC code: MMs00487264

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1cc(ccc1)C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H16ClNO/c1-10-6-15-14(12-4-3-5-13(18)8-12)9-17(20)19-16(15)7-11(10)2/h3-8,14H,9H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2514 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.97735	SlogP: 4.43094	Reactive groups: 0

Topological Properties
Globularity: 0.216742	Sterimol/B1: 2.31994	Sterimol/B2: 3.99908	Sterimol/B3: 5.51075
Sterimol/B4: 7.19705	Sterimol/L: 12.4703

Surface and Volume Properties
Accessible surface: 499.734	Positive charged surface: 258.321	Negative charged surface: 241.413	Volume: 271.875
Hydrophobic surface: 439.353	Hydrophilic surface: 60.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.