MMsINC Database Search


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MMsINC code: MMs02577012

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(OC)cc2)C)ccc1OC

InChI:

InChI=1/C18H18ClNO5/c1-11(25-18(22)12-4-7-14(23-2)8-5-12)17(21)20-13-6-9-16(24-3)15(19)10-13/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.333 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.9253	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0277844	Sterimol/B1: 2.11589	Sterimol/B2: 2.42972	Sterimol/B3: 4.20175
Sterimol/B4: 7.80354	Sterimol/L: 18.8418

Surface and Volume Properties
Accessible surface: 640.285	Positive charged surface: 390.461	Negative charged surface: 249.824	Volume: 328.75
Hydrophobic surface: 535.85	Hydrophilic surface: 104.435

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

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.