MMsINC Database Search


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MMsINC code: MMs02341380

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

OC(=O)c1ccc(cc1)C=1CCCCC=1

InChI:

InChI=1/C13H14O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h4,6-9H,1-3,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9285 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -3.41327	SlogP: 3.3422	Reactive groups: 0

Topological Properties
Globularity: 0.0779454	Sterimol/B1: 2.36933	Sterimol/B2: 2.72623	Sterimol/B3: 3.93457
Sterimol/B4: 4.62671	Sterimol/L: 14.0199

Surface and Volume Properties
Accessible surface: 418.594	Positive charged surface: 273.719	Negative charged surface: 144.875	Volume: 205.125
Hydrophobic surface: 314.847	Hydrophilic surface: 103.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02341381
NCID-ZINC01715557