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MMsINC code: MMs02395952

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O=C1CCCCC1C(=O)c1ccccc1C

InChI:

InChI=1/C14H16O2/c1-10-6-2-3-7-11(10)14(16)12-8-4-5-9-13(12)15/h2-3,6-7,12H,4-5,8-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.485 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.20106	SlogP: 2.93702	Reactive groups: 0

Topological Properties
Globularity: 0.0863844	Sterimol/B1: 1.98606	Sterimol/B2: 3.28108	Sterimol/B3: 3.56455
Sterimol/B4: 6.75187	Sterimol/L: 12.7739

Surface and Volume Properties
Accessible surface: 428.812	Positive charged surface: 271.522	Negative charged surface: 157.29	Volume: 223.875
Hydrophobic surface: 385.413	Hydrophilic surface: 43.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02395954
NCID-ZINC04715013