MMsINC Database Search


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MMsINC code: MMs02855800

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1ccc(cc1)CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H18ClNO/c1-13(15-5-3-2-4-6-15)19-17(20)12-9-14-7-10-16(18)11-8-14/h2-8,10-11,13H,9,12H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5359 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.3038	SlogP: 4.24547	Reactive groups: 0

Topological Properties
Globularity: 0.0709124	Sterimol/B1: 2.19817	Sterimol/B2: 2.85181	Sterimol/B3: 4.08943
Sterimol/B4: 6.20126	Sterimol/L: 17.6044

Surface and Volume Properties
Accessible surface: 558.594	Positive charged surface: 291.71	Negative charged surface: 266.884	Volume: 286
Hydrophobic surface: 503.721	Hydrophilic surface: 54.873

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.