MMsINC Database Search


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MMsINC code: MMs00659311

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2cc(OCC(=O)C)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C18H14O4/c1-12(19)11-21-15-8-7-14-9-16(13-5-3-2-4-6-13)18(20)22-17(14)10-15/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1278 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.93758	SlogP: 3.114	Reactive groups: 1

Topological Properties
Globularity: 0.0237113	Sterimol/B1: 2.98052	Sterimol/B2: 3.16036	Sterimol/B3: 3.2515
Sterimol/B4: 4.49404	Sterimol/L: 18.9229

Surface and Volume Properties
Accessible surface: 540.058	Positive charged surface: 295.848	Negative charged surface: 244.21	Volume: 279.375
Hydrophobic surface: 436.95	Hydrophilic surface: 103.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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.