MMsINC Database Search


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MMsINC code: MMs00025261

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

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

InChI:

InChI=1/C18H16O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h3-12H,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.057 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.02252	SlogP: 3.4302	Reactive groups: 0

Topological Properties
Globularity: 0.0779655	Sterimol/B1: 3.1246	Sterimol/B2: 3.24392	Sterimol/B3: 3.38812
Sterimol/B4: 8.64651	Sterimol/L: 14.037

Surface and Volume Properties
Accessible surface: 546.614	Positive charged surface: 375.345	Negative charged surface: 171.269	Volume: 288
Hydrophobic surface: 465.595	Hydrophilic surface: 81.019

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.