MMsINC Database Search


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MMsINC code: MMs00080736

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(cc(OCc1ccccc1)c2)C

InChI:

InChI=1/C21H16O3/c1-14-11-16(23-13-15-7-3-2-4-8-15)12-19-20(14)17-9-5-6-10-18(17)21(22)24-19/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.535 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.98376	SlogP: 5.04002	Reactive groups: 0

Topological Properties
Globularity: 0.0410384	Sterimol/B1: 2.32229	Sterimol/B2: 2.89483	Sterimol/B3: 4.34
Sterimol/B4: 7.96469	Sterimol/L: 18.3427

Surface and Volume Properties
Accessible surface: 559.202	Positive charged surface: 304.291	Negative charged surface: 246.14	Volume: 306.25
Hydrophobic surface: 491.049	Hydrophilic surface: 68.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.