MMsINC Database Search


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MMsINC code: MMs02104239

Type: Neutral
Formula: C₂₀H₂₁ClO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(C(OC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21ClO3/c1-13(2)14-4-6-15(7-5-14)18(20(23)24-3)12-19(22)16-8-10-17(21)11-9-16/h4-11,13,18H,12H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3626 kcal/mol

Physical Properties
Molecular Weight: 344.838 g/mol	logS: -5.92246	SlogP: 4.993	Reactive groups: 0

Topological Properties
Globularity: 0.0704194	Sterimol/B1: 2.74025	Sterimol/B2: 4.94075	Sterimol/B3: 5.66705
Sterimol/B4: 6.03851	Sterimol/L: 17.6158

Surface and Volume Properties
Accessible surface: 620.095	Positive charged surface: 367.043	Negative charged surface: 253.052	Volume: 335
Hydrophobic surface: 536.379	Hydrophilic surface: 83.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.