MMsINC Database Search


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MMsINC code: MMs00517226

Type: Neutral
Formula: C₂₂H₂₁ClO₅

SMILES:

Clc1ccc(cc1)C1C(C(=O)c2ccccc2)(CC)C1(C(OC)=O)C(OC)=O

InChI:

InChI=1/C22H21ClO5/c1-4-21(18(24)15-8-6-5-7-9-15)17(14-10-12-16(23)13-11-14)22(21,19(25)27-2)20(26)28-3/h5-13,17H,4H2,1-3H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.631 kcal/mol

Physical Properties
Molecular Weight: 400.858 g/mol	logS: -5.1977	SlogP: 4.0489	Reactive groups: 0

Topological Properties
Globularity: 0.21603	Sterimol/B1: 2.00503	Sterimol/B2: 3.70662	Sterimol/B3: 4.93201
Sterimol/B4: 9.30121	Sterimol/L: 16.1643

Surface and Volume Properties
Accessible surface: 620.247	Positive charged surface: 368.321	Negative charged surface: 251.926	Volume: 366.25
Hydrophobic surface: 554.602	Hydrophilic surface: 65.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.