MMsINC Database Search


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MMsINC code: MMs01236803

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C18H18ClNO5/c1-11-8-13(19)5-6-14(11)20-17(21)10-25-18(22)12-4-7-15(23-2)16(9-12)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)=109.384 kcal/mol

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

Topological Properties
Globularity: 0.0132804	Sterimol/B1: 2.23361	Sterimol/B2: 2.77262	Sterimol/B3: 3.48284
Sterimol/B4: 6.72815	Sterimol/L: 18.8047

Surface and Volume Properties
Accessible surface: 631.623	Positive charged surface: 397.275	Negative charged surface: 234.348	Volume: 327.75
Hydrophobic surface: 540.513	Hydrophilic surface: 91.11

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.