MMsINC Database Search


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MMsINC code: MMs02898677

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1cc(ccc1OCCCc1ccccc1)CC(O)=O

InChI:

InChI=1/C17H17ClO3/c18-15-11-14(12-17(19)20)8-9-16(15)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1397 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -4.23156	SlogP: 3.97864	Reactive groups: 0

Topological Properties
Globularity: 0.046607	Sterimol/B1: 3.42233	Sterimol/B2: 3.60229	Sterimol/B3: 3.73268
Sterimol/B4: 4.58102	Sterimol/L: 19.0019

Surface and Volume Properties
Accessible surface: 575.223	Positive charged surface: 321.727	Negative charged surface: 253.496	Volume: 288.125
Hydrophobic surface: 478.861	Hydrophilic surface: 96.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02898678
PUBCHEM-ZINC02546356