MMsINC Database Search


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MMsINC code: MMs01433786

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H18ClNO3/c1-12-7-8-15(13(2)9-12)18(22)23-11-17(21)20-10-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4177 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.38921	SlogP: 3.69644	Reactive groups: 0

Topological Properties
Globularity: 0.0296196	Sterimol/B1: 2.844	Sterimol/B2: 3.61178	Sterimol/B3: 4.60357
Sterimol/B4: 5.88954	Sterimol/L: 19.6154

Surface and Volume Properties
Accessible surface: 604.475	Positive charged surface: 337.707	Negative charged surface: 266.768	Volume: 313.25
Hydrophobic surface: 525.006	Hydrophilic surface: 79.469

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.