MMsINC Database Search


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MMsINC code: MMs03068089

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1cc(-c2[nH]c3c(cc(OC)cc3C)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C19H18ClNO4/c1-10-6-12(24-2)8-13-14(9-17(22)23)19(21-18(10)13)15-7-11(20)4-5-16(15)25-3/h4-8,21H,9H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8496 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -5.09635	SlogP: 4.44099	Reactive groups: 0

Topological Properties
Globularity: 0.102993	Sterimol/B1: 2.88855	Sterimol/B2: 2.97272	Sterimol/B3: 5.32614
Sterimol/B4: 8.32865	Sterimol/L: 15.7021

Surface and Volume Properties
Accessible surface: 579.759	Positive charged surface: 362.269	Negative charged surface: 213.747	Volume: 326.5
Hydrophobic surface: 488.33	Hydrophilic surface: 91.429

Pharmacophoric Properties
Hydrogen bond donors: 3	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.