MMsINC Database Search


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MMsINC code: MMs00459635

Type: Neutral
Formula: C₂₃H₁₄O₃

SMILES:

O1c2c(cccc2)C(Oc2ccccc2)=C(C#Cc2ccccc2)C1=O

InChI:

InChI=1/C23H14O3/c24-23-20(16-15-17-9-3-1-4-10-17)22(25-18-11-5-2-6-12-18)19-13-7-8-14-21(19)26-23/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.179 kcal/mol

Physical Properties
Molecular Weight: 338.362 g/mol	logS: -7.29547	SlogP: 4.44741	Reactive groups: 0

Topological Properties
Globularity: 0.0633097	Sterimol/B1: 3.15204	Sterimol/B2: 4.20319	Sterimol/B3: 5.57214
Sterimol/B4: 6.53914	Sterimol/L: 16.6749

Surface and Volume Properties
Accessible surface: 598.637	Positive charged surface: 300.849	Negative charged surface: 297.788	Volume: 329.375
Hydrophobic surface: 538.771	Hydrophilic surface: 59.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.