MMsINC Database Search


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MMsINC code: MMs01411098

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C18H18ClNO5/c1-23-14-7-8-15(16(9-14)24-2)18(22)25-11-17(21)20-10-12-3-5-13(19)6-4-12/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)=86.3732 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.54213	SlogP: 3.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0253731	Sterimol/B1: 1.969	Sterimol/B2: 3.61714	Sterimol/B3: 3.61942
Sterimol/B4: 8.49589	Sterimol/L: 21.1806

Surface and Volume Properties
Accessible surface: 651.731	Positive charged surface: 416.842	Negative charged surface: 234.889	Volume: 333
Hydrophobic surface: 548.727	Hydrophilic surface: 103.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.