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MMsINC code: MMs02181314

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O=C1C2C(CCC1)Cc1c(cccc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8421 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.09902	SlogP: 2.41077	Reactive groups: 0

Topological Properties
Globularity: 0.172028	Sterimol/B1: 3.32685	Sterimol/B2: 3.82014	Sterimol/B3: 4.16618
Sterimol/B4: 4.37311	Sterimol/L: 11.7261

Surface and Volume Properties
Accessible surface: 399.05	Positive charged surface: 239.327	Negative charged surface: 159.723	Volume: 208.125
Hydrophobic surface: 332.985	Hydrophilic surface: 66.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02181315
MDPI-ZINC03847798