MMsINC Database Search


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MMsINC code: MMs01802033

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O1C(Nc2ccc(cc2)CCCC)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C20H23NO4/c1-4-5-6-13-7-9-14(10-8-13)21-19-15-11-12-16(23-2)18(24-3)17(15)20(22)25-19/h7-12,19,21H,4-6H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.597 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.48088	SlogP: 4.42297	Reactive groups: 0

Topological Properties
Globularity: 0.0370228	Sterimol/B1: 3.12657	Sterimol/B2: 3.13723	Sterimol/B3: 4.25865
Sterimol/B4: 6.76768	Sterimol/L: 19.4108

Surface and Volume Properties
Accessible surface: 633.812	Positive charged surface: 451.094	Negative charged surface: 182.718	Volume: 337.75
Hydrophobic surface: 523.672	Hydrophilic surface: 110.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.