MMsINC Database Search


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MMsINC code: MMs02274053

Type: Neutral
Formula: C₁₃H₁₇ClO₃

SMILES:

Clc1ccc(OC(CCCCC)C(O)=O)cc1

InChI:

InChI=1/C13H17ClO3/c1-2-3-4-5-12(13(15)16)17-11-8-6-10(14)7-9-11/h6-9,12H,2-5H2,1H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3242 kcal/mol

Physical Properties
Molecular Weight: 256.729 g/mol	logS: -4.24003	SlogP: 3.7523	Reactive groups: 0

Topological Properties
Globularity: 0.0743376	Sterimol/B1: 3.28159	Sterimol/B2: 3.30506	Sterimol/B3: 3.60564
Sterimol/B4: 6.86015	Sterimol/L: 15.4291

Surface and Volume Properties
Accessible surface: 506.468	Positive charged surface: 288.869	Negative charged surface: 217.599	Volume: 245.625
Hydrophobic surface: 395.198	Hydrophilic surface: 111.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02274054
NCID-ZINC01628217