MMsINC Database Search


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MMsINC code: MMs02357368

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(N)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.52 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.68982	SlogP: 2.40867	Reactive groups: 1

Topological Properties
Globularity: 0.155036	Sterimol/B1: 2.4315	Sterimol/B2: 3.79439	Sterimol/B3: 5.50298
Sterimol/B4: 7.43334	Sterimol/L: 15.9079

Surface and Volume Properties
Accessible surface: 592.743	Positive charged surface: 486.236	Negative charged surface: 106.506	Volume: 339.25
Hydrophobic surface: 476.206	Hydrophilic surface: 116.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.