MMsINC Database Search


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MMsINC code: MMs02702836

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1C(C)=C(C(OCC(=O)c2cc3CCCCc3cc2)=O)C(=CC1=O)C

InChI:

InChI=1/C20H20O5/c1-12-9-18(22)25-13(2)19(12)20(23)24-11-17(21)16-8-7-14-5-3-4-6-15(14)10-16/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9792 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -6.27596	SlogP: 3.06834	Reactive groups: 0

Topological Properties
Globularity: 0.0119788	Sterimol/B1: 2.5263	Sterimol/B2: 2.92864	Sterimol/B3: 2.98061
Sterimol/B4: 6.57487	Sterimol/L: 19.1803

Surface and Volume Properties
Accessible surface: 586.638	Positive charged surface: 365.028	Negative charged surface: 221.61	Volume: 322.125
Hydrophobic surface: 473.859	Hydrophilic surface: 112.779

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: 1

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Ions/Tautomers related molecules: no related molecules available.