MMsINC Database Search


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MMsINC code: MMs00805300

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.144 kcal/mol

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

Topological Properties
Globularity: 0.0870789	Sterimol/B1: 2.31786	Sterimol/B2: 2.51679	Sterimol/B3: 5.60624
Sterimol/B4: 9.03571	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 578.098	Positive charged surface: 337.016	Negative charged surface: 241.082	Volume: 316.625
Hydrophobic surface: 491.96	Hydrophilic surface: 86.138

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.