MMsINC Database Search


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MMsINC code: MMs01483741

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-3-8-15(9-12(11)2)19-16(20)10-22-17(21)13-4-6-14(18)7-5-13/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.861 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.44517	SlogP: 3.75234	Reactive groups: 0

Topological Properties
Globularity: 0.0169704	Sterimol/B1: 2.654	Sterimol/B2: 2.70844	Sterimol/B3: 3.22319
Sterimol/B4: 5.75633	Sterimol/L: 18.624

Surface and Volume Properties
Accessible surface: 579.109	Positive charged surface: 302.967	Negative charged surface: 276.141	Volume: 294.375
Hydrophobic surface: 493.902	Hydrophilic surface: 85.207

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

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.