MMsINC Database Search


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MMsINC code: MMs01879321

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc3-c4c(cccc4)C(Oc3c2)=O)C(=O)CC12CCCCC2

InChI:

InChI=1/C21H18O4/c22-17-12-21(8-4-1-5-9-21)25-19-11-18-15(10-16(17)19)13-6-2-3-7-14(13)20(23)24-18/h2-3,6-7,10-11H,1,4-5,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2246 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.54875	SlogP: 4.5543	Reactive groups: 0

Topological Properties
Globularity: 0.0677189	Sterimol/B1: 3.56675	Sterimol/B2: 3.62966	Sterimol/B3: 4.28415
Sterimol/B4: 6.2134	Sterimol/L: 16.0744

Surface and Volume Properties
Accessible surface: 542.575	Positive charged surface: 313.621	Negative charged surface: 218.262	Volume: 310
Hydrophobic surface: 442.737	Hydrophilic surface: 99.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.