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MMsINC code: MMs02302748

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC(=O)CCCc1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O2/c15-14(16)7-3-4-11-8-9-12-5-1-2-6-13(12)10-11/h1-2,5-6,8-10H,3-4,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7415 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.69077	SlogP: 3.24707	Reactive groups: 0

Topological Properties
Globularity: 0.0620094	Sterimol/B1: 3.14116	Sterimol/B2: 3.87701	Sterimol/B3: 3.88383
Sterimol/B4: 4.55207	Sterimol/L: 15.069

Surface and Volume Properties
Accessible surface: 450.755	Positive charged surface: 257.723	Negative charged surface: 181.962	Volume: 219.875
Hydrophobic surface: 352.277	Hydrophilic surface: 98.478

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

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Ions/Tautomers related molecules

MMs02302749
NCID-ZINC01666553