MMsINC Database Search


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MMsINC code: MMs02355473

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CCCCC(O)=O)c1ccccc1

InChI:

InChI=1/C11H14O3/c12-11(13)8-4-5-9-14-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3497 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.71656	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0165757	Sterimol/B1: 2.37416	Sterimol/B2: 2.37666	Sterimol/B3: 3.40492
Sterimol/B4: 4.44742	Sterimol/L: 15.6158

Surface and Volume Properties
Accessible surface: 435.875	Positive charged surface: 272.971	Negative charged surface: 162.904	Volume: 197.25
Hydrophobic surface: 329.625	Hydrophilic surface: 106.25

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

MMs02355474
NCID-ZINC01732847