MMsINC Database Search


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MMsINC code: MMs00850032

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H18O3/c1-12-11-23-19-14(3)20-17(10-16(12)19)13(2)18(21(22)24-20)9-15-7-5-4-6-8-15/h4-8,10-11H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4844 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -6.70663	SlogP: 4.98481	Reactive groups: 0

Topological Properties
Globularity: 0.0938223	Sterimol/B1: 1.97444	Sterimol/B2: 3.76581	Sterimol/B3: 4.14102
Sterimol/B4: 7.78706	Sterimol/L: 15.2353

Surface and Volume Properties
Accessible surface: 554.444	Positive charged surface: 316.269	Negative charged surface: 232.37	Volume: 315
Hydrophobic surface: 506.255	Hydrophilic surface: 48.189

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.