MMsINC Database Search


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MMsINC code: MMs00605166

Type: Neutral
Formula: C₁₇H₁₇ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)C1CCCCC1

InChI:

InChI=1/C17H17ClO4/c1-10-7-16(19)21-14-9-15(13(18)8-12(10)14)22-17(20)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7212 kcal/mol

Physical Properties
Molecular Weight: 320.772 g/mol	logS: -6.03637	SlogP: 4.148	Reactive groups: 0

Topological Properties
Globularity: 0.0469458	Sterimol/B1: 2.79892	Sterimol/B2: 2.85754	Sterimol/B3: 3.81875
Sterimol/B4: 6.42154	Sterimol/L: 16.3387

Surface and Volume Properties
Accessible surface: 534.457	Positive charged surface: 310.862	Negative charged surface: 223.595	Volume: 288.5
Hydrophobic surface: 441.673	Hydrophilic surface: 92.784

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.