MMsINC Database Search


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MMsINC code: MMs02277426

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

OC(=O)CC=1CCCCC=1c1ccccc1

InChI:

InChI=1/C14H16O2/c15-14(16)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9167 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.33122	SlogP: 3.4889	Reactive groups: 0

Topological Properties
Globularity: 0.147133	Sterimol/B1: 3.14077	Sterimol/B2: 3.23178	Sterimol/B3: 3.5106
Sterimol/B4: 6.51413	Sterimol/L: 12.1076

Surface and Volume Properties
Accessible surface: 426.905	Positive charged surface: 282.488	Negative charged surface: 144.417	Volume: 220.5
Hydrophobic surface: 346.839	Hydrophilic surface: 80.066

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

MMs02277427
NCID-ZINC01632982