MMsINC Database Search


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MMsINC code: MMs03778984

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1OCC=C(C)C

InChI:

InChI=1/C17H18ClNO3/c1-11(2)6-8-22-16-10-13(4-5-15(16)18)19-17(20)14-7-9-21-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4542 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -5.20861	SlogP: 4.83872	Reactive groups: 0

Topological Properties
Globularity: 0.0290165	Sterimol/B1: 2.15195	Sterimol/B2: 3.97758	Sterimol/B3: 5.78194
Sterimol/B4: 6.06406	Sterimol/L: 17.0829

Surface and Volume Properties
Accessible surface: 592.168	Positive charged surface: 309.297	Negative charged surface: 282.871	Volume: 303.125
Hydrophobic surface: 525.67	Hydrophilic surface: 66.498

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.