MMsINC Database Search


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MMsINC code: MMs01622469

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)C1Oc2c(OC1)cccc2)C

InChI:

InChI=1/C17H16ClNO3/c1-11(12-6-8-13(18)9-7-12)19-17(20)16-10-21-14-4-2-3-5-15(14)22-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.502 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.63645	SlogP: 3.4527	Reactive groups: 0

Topological Properties
Globularity: 0.0661367	Sterimol/B1: 2.0447	Sterimol/B2: 2.4868	Sterimol/B3: 5.37973
Sterimol/B4: 5.72446	Sterimol/L: 17.8512

Surface and Volume Properties
Accessible surface: 561.492	Positive charged surface: 292.924	Negative charged surface: 268.568	Volume: 290.125
Hydrophobic surface: 489.37	Hydrophilic surface: 72.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.