MMsINC Database Search


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MMsINC code: MMs02286835

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O=C/1c2c(C\C\1=C\c1ccccc1C(OC)=O)cccc2C

InChI:

InChI=1/C19H16O3/c1-12-6-5-8-14-11-15(18(20)17(12)14)10-13-7-3-4-9-16(13)19(21)22-2/h3-10H,11H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.239 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.01262	SlogP: 3.60399	Reactive groups: 1

Topological Properties
Globularity: 0.0405315	Sterimol/B1: 2.50574	Sterimol/B2: 2.64507	Sterimol/B3: 3.434
Sterimol/B4: 7.80119	Sterimol/L: 15.0496

Surface and Volume Properties
Accessible surface: 537.842	Positive charged surface: 341.432	Negative charged surface: 196.41	Volume: 286.75
Hydrophobic surface: 473.193	Hydrophilic surface: 64.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.