MMsINC Database Search


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MMsINC code: MMs02252057

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC(=O)CCCc1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C18H16O2/c19-18(20)7-3-4-13-8-9-15-11-10-14-5-1-2-6-16(14)17(15)12-13/h1-2,5-6,8-12H,3-4,7H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2505 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.56865	SlogP: 4.40027	Reactive groups: 0

Topological Properties
Globularity: 0.0493015	Sterimol/B1: 3.05172	Sterimol/B2: 3.39409	Sterimol/B3: 3.64542
Sterimol/B4: 7.3837	Sterimol/L: 15.5958

Surface and Volume Properties
Accessible surface: 510.146	Positive charged surface: 276.51	Negative charged surface: 211.493	Volume: 266.125
Hydrophobic surface: 410.56	Hydrophilic surface: 99.586

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

MMs02252058
NCID-ZINC01598554