MMsINC Database Search


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MMsINC code: MMs01572036

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COC(=O)c1cc(OC)ccc1O)C

InChI:

InChI=1/C18H17Cl2NO5/c1-10(13-5-3-11(19)7-15(13)20)21-17(23)9-26-18(24)14-8-12(25-2)4-6-16(14)22/h3-8,10,22H,9H2,1-2H3,(H,21,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0925 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.1913	SlogP: 3.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0295008	Sterimol/B1: 2.17002	Sterimol/B2: 3.54728	Sterimol/B3: 5.32454
Sterimol/B4: 6.52854	Sterimol/L: 19.6598

Surface and Volume Properties
Accessible surface: 654.967	Positive charged surface: 347.793	Negative charged surface: 307.174	Volume: 342.625
Hydrophobic surface: 511.258	Hydrophilic surface: 143.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.