MMsINC Database Search


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MMsINC code: MMs02251547

Type: Neutral
Formula: C₁₅H₂₁ClO₄

SMILES:

Clc1ccc(cc1)C(OCCOCCOCCCC)=O

InChI:

InChI=1/C15H21ClO4/c1-2-3-8-18-9-10-19-11-12-20-15(17)13-4-6-14(16)7-5-13/h4-7H,2-3,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1349 kcal/mol

Physical Properties
Molecular Weight: 300.782 g/mol	logS: -3.83038	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.100756	Sterimol/B1: 3.08879	Sterimol/B2: 3.10032	Sterimol/B3: 5.28996
Sterimol/B4: 7.34611	Sterimol/L: 17.3582

Surface and Volume Properties
Accessible surface: 619.14	Positive charged surface: 416.629	Negative charged surface: 202.512	Volume: 294.375
Hydrophobic surface: 551.526	Hydrophilic surface: 67.614

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.