MMsINC Database Search


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MMsINC code: MMs01410072

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cccc(OC)c2OC)c(cc1)C

InChI:

InChI=1/C18H18ClNO5/c1-11-7-8-12(19)9-14(11)20-16(21)10-25-18(22)13-5-4-6-15(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.766 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.75856	SlogP: 3.46112	Reactive groups: 0

Topological Properties
Globularity: 0.0221252	Sterimol/B1: 2.21402	Sterimol/B2: 3.19173	Sterimol/B3: 4.36864
Sterimol/B4: 7.57944	Sterimol/L: 19.173

Surface and Volume Properties
Accessible surface: 627.214	Positive charged surface: 397.907	Negative charged surface: 229.307	Volume: 328.75
Hydrophobic surface: 553.67	Hydrophilic surface: 73.544

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.