MMsINC Database Search


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MMsINC code: MMs00502348

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C21H18O3/c1-4-15-12(2)16-10-17-18(14-8-6-5-7-9-14)11-23-19(17)13(3)20(16)24-21(15)22/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.451 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -7.66575	SlogP: 5.51072	Reactive groups: 0

Topological Properties
Globularity: 0.0521658	Sterimol/B1: 2.11726	Sterimol/B2: 2.68509	Sterimol/B3: 4.26991
Sterimol/B4: 8.02678	Sterimol/L: 14.9485

Surface and Volume Properties
Accessible surface: 564.293	Positive charged surface: 320.162	Negative charged surface: 238.73	Volume: 312.75
Hydrophobic surface: 487.977	Hydrophilic surface: 76.316

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.