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MMsINC code: MMs02395954

Type: Tautomer
Formula: C₁₄H₁₆O₂

SMILES:

O=C/1CCCC\C\1=C(/O)\c1ccccc1C

InChI:

InChI=1/C14H16O2/c1-10-6-2-3-7-11(10)14(16)12-8-4-5-9-13(12)15/h2-3,6-7,16H,4-5,8-9H2,1H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3515 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.98287	SlogP: 3.40722	Reactive groups: 1

Topological Properties
Globularity: 0.129913	Sterimol/B1: 2.17787	Sterimol/B2: 2.61163	Sterimol/B3: 4.39024
Sterimol/B4: 6.48549	Sterimol/L: 12.0812

Surface and Volume Properties
Accessible surface: 428.578	Positive charged surface: 281.447	Negative charged surface: 147.13	Volume: 221.25
Hydrophobic surface: 362.323	Hydrophilic surface: 66.255

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

search links for this molecule:

Parent related molecule:

MMs02395952
NCID-ZINC04715013