MMsINC Database Search


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MMsINC code: MMs03406624

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1OC\C=C\C

InChI:

InChI=1/C16H16ClNO3/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6916 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.87821	SlogP: 4.44862	Reactive groups: 0

Topological Properties
Globularity: 0.0364723	Sterimol/B1: 2.78044	Sterimol/B2: 3.55483	Sterimol/B3: 3.71844
Sterimol/B4: 7.73377	Sterimol/L: 16.5747

Surface and Volume Properties
Accessible surface: 568.469	Positive charged surface: 293.079	Negative charged surface: 275.39	Volume: 286.75
Hydrophobic surface: 489.486	Hydrophilic surface: 78.983

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.