MMsINC Database Search


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MMsINC code: MMs01483585

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1ccc(OC)cc1OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.182 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0139563	Sterimol/B1: 1.969	Sterimol/B2: 2.81751	Sterimol/B3: 3.14469
Sterimol/B4: 8.73113	Sterimol/L: 18.7997

Surface and Volume Properties
Accessible surface: 611.315	Positive charged surface: 379.88	Negative charged surface: 231.435	Volume: 313.125
Hydrophobic surface: 514.684	Hydrophilic surface: 96.631

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.