MMsINC Database Search


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MMsINC code: MMs00805303

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)C2Oc3c(OC2C)cccc3)c(cc1)C(OC)=O

InChI:

InChI=1/C18H16ClNO5/c1-10-16(25-15-6-4-3-5-14(15)24-10)17(21)20-13-9-11(19)7-8-12(13)18(22)23-2/h3-10,16H,1-2H3,(H,20,21)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.985 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -5.07414	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.109606	Sterimol/B1: 2.25854	Sterimol/B2: 2.45122	Sterimol/B3: 6.22454
Sterimol/B4: 8.98185	Sterimol/L: 15.8142

Surface and Volume Properties
Accessible surface: 583.647	Positive charged surface: 341.406	Negative charged surface: 242.241	Volume: 317.125
Hydrophobic surface: 498.36	Hydrophilic surface: 85.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.