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MMsINC code: MMs02854412

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC(=O)C(CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O2/c1-2-13(14(15)16)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8204 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -4.01062	SlogP: 3.418	Reactive groups: 0

Topological Properties
Globularity: 0.122165	Sterimol/B1: 2.42823	Sterimol/B2: 3.53186	Sterimol/B3: 4.79327
Sterimol/B4: 5.63126	Sterimol/L: 13.15

Surface and Volume Properties
Accessible surface: 429.856	Positive charged surface: 248.501	Negative charged surface: 170.283	Volume: 217.625
Hydrophobic surface: 330.28	Hydrophilic surface: 99.576

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

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Ions/Tautomers related molecules

MMs02854413
PUBCHEM-ZINC02018784