MMsINC Database Search


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MMsINC code: MMs00630374

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1c2c(cccc2)c(O)cc1CC(=O)C

InChI:

InChI=1/C21H18O4/c1-13-7-9-15(10-8-13)21(24)25-20-16(11-14(2)22)12-19(23)17-5-3-4-6-18(17)20/h3-10,12,23H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.733 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.86253	SlogP: 4.20449	Reactive groups: 1

Topological Properties
Globularity: 0.0712234	Sterimol/B1: 3.40397	Sterimol/B2: 4.05129	Sterimol/B3: 4.77173
Sterimol/B4: 7.32923	Sterimol/L: 15.6452

Surface and Volume Properties
Accessible surface: 581.022	Positive charged surface: 332.414	Negative charged surface: 239.203	Volume: 324.125
Hydrophobic surface: 502.035	Hydrophilic surface: 78.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.