MMsINC Database Search


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MMsINC code: MMs01533282

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(OC)=O)c(cc1)C

InChI:

InChI=1/C17H16ClNO4/c1-11-3-6-13(18)9-15(11)19-16(20)10-23-14-7-4-12(5-8-14)17(21)22-2/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)=91.8958 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.70818	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.0102532	Sterimol/B1: 2.05249	Sterimol/B2: 2.21309	Sterimol/B3: 3.224
Sterimol/B4: 7.78757	Sterimol/L: 19.1778

Surface and Volume Properties
Accessible surface: 594.8	Positive charged surface: 340.67	Negative charged surface: 254.129	Volume: 304.375
Hydrophobic surface: 510.315	Hydrophilic surface: 84.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.