MMsINC Database Search


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MMsINC code: MMs01480976

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2ccc(O)cc2)cc1C

InChI:

InChI=1/C17H16ClNO5/c1-10-7-14(15(23-2)8-13(10)18)19-16(21)9-24-17(22)11-3-5-12(20)6-4-11/h3-8,20H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5653 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.34623	SlogP: 3.15812	Reactive groups: 0

Topological Properties
Globularity: 0.0151964	Sterimol/B1: 1.99297	Sterimol/B2: 2.57608	Sterimol/B3: 3.37738
Sterimol/B4: 8.63951	Sterimol/L: 18.1725

Surface and Volume Properties
Accessible surface: 601.596	Positive charged surface: 361.711	Negative charged surface: 239.885	Volume: 307.75
Hydrophobic surface: 464.924	Hydrophilic surface: 136.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.