MMsINC Database Search


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MMsINC code: MMs00699700

Type: Neutral
Formula: C₂₁H₁₇ClO₄

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OCC(=O)c1ccc(cc1)C)=O

InChI:

InChI=1/C21H17ClO4/c1-12-5-7-13(8-6-12)18(23)11-25-20-10-19-16(9-17(20)22)14-3-2-4-15(14)21(24)26-19/h5-10H,2-4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.706 kcal/mol

Physical Properties
Molecular Weight: 368.816 g/mol	logS: -6.88937	SlogP: 4.76662	Reactive groups: 0

Topological Properties
Globularity: 0.00764386	Sterimol/B1: 2.60336	Sterimol/B2: 2.88468	Sterimol/B3: 3.60967
Sterimol/B4: 7.61777	Sterimol/L: 19.5336

Surface and Volume Properties
Accessible surface: 618.463	Positive charged surface: 330.616	Negative charged surface: 287.846	Volume: 332.75
Hydrophobic surface: 516.65	Hydrophilic surface: 101.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.