MMsINC Database Search


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MMsINC code: MMs03727822

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC(=O)C(C)c1c2c(ccc1-c1ccccc1)cccc2

InChI:

InChI=1/C19H16O2/c1-13(19(20)21)18-16-10-6-5-9-15(16)11-12-17(18)14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.638 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.92178	SlogP: 4.6949	Reactive groups: 0

Topological Properties
Globularity: 0.127642	Sterimol/B1: 2.21447	Sterimol/B2: 3.16774	Sterimol/B3: 5.65299
Sterimol/B4: 6.95571	Sterimol/L: 14.2455

Surface and Volume Properties
Accessible surface: 490.575	Positive charged surface: 265.106	Negative charged surface: 212.82	Volume: 274.625
Hydrophobic surface: 397.112	Hydrophilic surface: 93.463

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

MMs03727823
PUBCHEM-ZINC06437348