MMsINC Database Search


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MMsINC code: MMs01580406

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(OC(=O)c1ccc(O)cc1)C)C

InChI:

InChI=1/C18H17Cl2NO4/c1-10(15-8-5-13(19)9-16(15)20)21-17(23)11(2)25-18(24)12-3-6-14(22)7-4-12/h3-11,22H,1-2H3,(H,21,23)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5923 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.46813	SlogP: 4.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0434675	Sterimol/B1: 2.26437	Sterimol/B2: 3.15282	Sterimol/B3: 5.18035
Sterimol/B4: 5.89961	Sterimol/L: 20.0977

Surface and Volume Properties
Accessible surface: 631.961	Positive charged surface: 291.94	Negative charged surface: 340.021	Volume: 334.5
Hydrophobic surface: 481.529	Hydrophilic surface: 150.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.