MMsINC Database Search


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MMsINC code: MMs01410155

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(ccc1NC(=O)COC(=O)c1cccc(OC)c1OC)C

InChI:

InChI=1/C18H18ClNO5/c1-11-7-8-14(13(19)9-11)20-16(21)10-25-18(22)12-5-4-6-15(23-2)17(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)=117.285 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -5.07201	SlogP: 3.46112	Reactive groups: 0

Topological Properties
Globularity: 0.0164299	Sterimol/B1: 2.74815	Sterimol/B2: 3.51601	Sterimol/B3: 3.72008
Sterimol/B4: 6.32482	Sterimol/L: 20.2179

Surface and Volume Properties
Accessible surface: 631.926	Positive charged surface: 402.262	Negative charged surface: 229.664	Volume: 329.125
Hydrophobic surface: 553.763	Hydrophilic surface: 78.163

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.