MMsINC Database Search


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MMsINC code: MMs01312162

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1c2c(C=C(C(Oc3ccccc3)=O)C1=O)cccc2CC=C

InChI:

InChI=1/C19H14O4/c1-2-7-13-8-6-9-14-12-16(19(21)23-17(13)14)18(20)22-15-10-4-3-5-11-15/h2-6,8-12H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7182 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -6.07925	SlogP: 3.32307	Reactive groups: 0

Topological Properties
Globularity: 0.0520246	Sterimol/B1: 2.097	Sterimol/B2: 2.97395	Sterimol/B3: 4.41516
Sterimol/B4: 7.37409	Sterimol/L: 17.4176

Surface and Volume Properties
Accessible surface: 556.483	Positive charged surface: 304.073	Negative charged surface: 252.409	Volume: 293.375
Hydrophobic surface: 432.319	Hydrophilic surface: 124.164

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.