MMsINC Database Search


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MMsINC code: MMs01590937

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O(C(=O)c1ccc(cc1)\C=C\C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C18H16O3/c1-13-3-8-15(9-4-13)17(19)12-7-14-5-10-16(11-6-14)18(20)21-2/h3-12H,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5809 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.81916	SlogP: 3.67772	Reactive groups: 1

Topological Properties
Globularity: 0.00378008	Sterimol/B1: 2.37713	Sterimol/B2: 2.51222	Sterimol/B3: 2.81848
Sterimol/B4: 6.61014	Sterimol/L: 18.1358

Surface and Volume Properties
Accessible surface: 552.747	Positive charged surface: 313.957	Negative charged surface: 238.79	Volume: 282.25
Hydrophobic surface: 478.651	Hydrophilic surface: 74.096

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.