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MMsINC code: MMs02181316

Type: Tautomer
Formula: C₁₄H₁₄O₂

SMILES:

OC1=C2C(CCCC2=O)Cc2c1cccc2

InChI:

InChI=1/C14H14O2/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(16)13(10)12/h1-2,4,6,10,16H,3,5,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0579 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.88083	SlogP: 2.88097	Reactive groups: 1

Topological Properties
Globularity: 0.0499147	Sterimol/B1: 2.89645	Sterimol/B2: 3.15169	Sterimol/B3: 3.21153
Sterimol/B4: 5.33827	Sterimol/L: 12.1987

Surface and Volume Properties
Accessible surface: 402.71	Positive charged surface: 261.017	Negative charged surface: 141.693	Volume: 207.75
Hydrophobic surface: 339.124	Hydrophilic surface: 63.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02181314
MDPI-ZINC03847798