MMsINC Database Search


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MMsINC code: MMs02578484

Type: Neutral
Formula: C₂₂H₁₇ClO₄

SMILES:

Clc1ccccc1COC1=C(Oc2c(cc(cc2)CC)C1=O)c1occc1

InChI:

InChI=1/C22H17ClO4/c1-2-14-9-10-18-16(12-14)20(24)22(21(27-18)19-8-5-11-25-19)26-13-15-6-3-4-7-17(15)23/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6954 kcal/mol

Physical Properties
Molecular Weight: 380.827 g/mol	logS: -7.8778	SlogP: 5.92247	Reactive groups: 1

Topological Properties
Globularity: 0.0534128	Sterimol/B1: 2.72884	Sterimol/B2: 3.02049	Sterimol/B3: 5.92428
Sterimol/B4: 8.21058	Sterimol/L: 17.3366

Surface and Volume Properties
Accessible surface: 627.707	Positive charged surface: 332.507	Negative charged surface: 295.2	Volume: 349.875
Hydrophobic surface: 568.487	Hydrophilic surface: 59.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.