MMsINC Database Search


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MMsINC code: MMs00832351

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2C)C(=CC1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7839 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -8.16402	SlogP: 5.51072	Reactive groups: 0

Topological Properties
Globularity: 0.0775826	Sterimol/B1: 2.181	Sterimol/B2: 2.47371	Sterimol/B3: 4.25171
Sterimol/B4: 10.3589	Sterimol/L: 14.8578

Surface and Volume Properties
Accessible surface: 569.901	Positive charged surface: 326.576	Negative charged surface: 237.91	Volume: 315.625
Hydrophobic surface: 478.376	Hydrophilic surface: 91.525

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.