MMsINC Database Search


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MMsINC code: MMs02292682

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O(C)c1ccccc1\C=C\C(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C18H16O3/c1-21-18-9-5-3-7-15(18)11-13-16(19)12-10-14-6-2-4-8-17(14)20/h2-13,20H,1H3/b12-10+,13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8343 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.15776	SlogP: 3.6965	Reactive groups: 1

Topological Properties
Globularity: 0.00270896	Sterimol/B1: 2.36679	Sterimol/B2: 2.38292	Sterimol/B3: 2.57309
Sterimol/B4: 7.2137	Sterimol/L: 17.2305

Surface and Volume Properties
Accessible surface: 552.941	Positive charged surface: 314.868	Negative charged surface: 238.074	Volume: 283.25
Hydrophobic surface: 469.925	Hydrophilic surface: 83.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.