MMsINC Database Search


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MMsINC code: MMs01524205

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(ccc2)C(=O)C)C)cc1

InChI:

InChI=1/C17H16ClNO3/c1-11(20)13-4-3-5-15(10-13)19-17(21)12(2)22-16-8-6-14(18)7-9-16/h3-10,12H,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0722 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.80546	SlogP: 3.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0486064	Sterimol/B1: 2.18028	Sterimol/B2: 3.53454	Sterimol/B3: 5.14826
Sterimol/B4: 5.20249	Sterimol/L: 18.2885

Surface and Volume Properties
Accessible surface: 565.215	Positive charged surface: 283.388	Negative charged surface: 281.826	Volume: 295.75
Hydrophobic surface: 463.085	Hydrophilic surface: 102.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.