MMsINC Database Search


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MMsINC code: MMs02252333

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)c(O)c(OC)cc4)C

InChI:

InChI=1/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.979 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.42731	SlogP: 2.96254	Reactive groups: 0

Topological Properties
Globularity: 0.0529619	Sterimol/B1: 2.05526	Sterimol/B2: 3.1233	Sterimol/B3: 3.38348
Sterimol/B4: 10.5973	Sterimol/L: 13.9156

Surface and Volume Properties
Accessible surface: 542.687	Positive charged surface: 441.066	Negative charged surface: 95.8752	Volume: 307.375
Hydrophobic surface: 462.03	Hydrophilic surface: 80.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02252334
NCID-ZINC01598894