MMsINC Database Search


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MMsINC code: MMs02695237

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

o1c2CCCCc2c2cc(OC(=O)c3cc(OC)ccc3)ccc12

InChI:

InChI=1/C20H18O4/c1-22-14-6-4-5-13(11-14)20(21)23-15-9-10-19-17(12-15)16-7-2-3-8-18(16)24-19/h4-6,9-12H,2-3,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7458 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.08346	SlogP: 4.53934	Reactive groups: 0

Topological Properties
Globularity: 0.0419386	Sterimol/B1: 2.21375	Sterimol/B2: 2.83124	Sterimol/B3: 4.74738
Sterimol/B4: 6.81302	Sterimol/L: 18.2143

Surface and Volume Properties
Accessible surface: 583.979	Positive charged surface: 395.769	Negative charged surface: 182.527	Volume: 308
Hydrophobic surface: 530.407	Hydrophilic surface: 53.572

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.