MMsINC Database Search


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MMsINC code: MMs00839638

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CC=C)C1=O

InChI:

InChI=1/C21H16O3/c1-3-7-15-13(2)16-10-17-18(14-8-5-4-6-9-14)12-23-19(17)11-20(16)24-21(15)22/h3-6,8-12H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7912 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -7.98775	SlogP: 5.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0415006	Sterimol/B1: 2.26376	Sterimol/B2: 2.85195	Sterimol/B3: 3.80863
Sterimol/B4: 7.27353	Sterimol/L: 16.3908

Surface and Volume Properties
Accessible surface: 557.23	Positive charged surface: 296.389	Negative charged surface: 255.952	Volume: 308.25
Hydrophobic surface: 446.779	Hydrophilic surface: 110.451

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.