MMsINC Database Search


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MMsINC code: MMs01359777

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

o1cc(c2c1cc(cc2)C)CC(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C20H18O5/c1-13-3-8-17-16(12-24-18(17)9-13)10-19(21)25-11-14-4-6-15(7-5-14)20(22)23-2/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9828 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.89696	SlogP: 4.08009	Reactive groups: 1

Topological Properties
Globularity: 0.0218203	Sterimol/B1: 2.51549	Sterimol/B2: 3.08133	Sterimol/B3: 3.58018
Sterimol/B4: 6.70171	Sterimol/L: 20.9365

Surface and Volume Properties
Accessible surface: 637.884	Positive charged surface: 395.976	Negative charged surface: 238.841	Volume: 325.25
Hydrophobic surface: 545.948	Hydrophilic surface: 91.936

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.