MMsINC Database Search


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MMsINC code: MMs00836278

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)-c1c2c(n(C)c(C)c2C(OCC)=O)ccc1O

InChI:

InChI=1/C20H21NO4/c1-5-25-20(23)17-12(2)21(3)15-10-11-16(22)18(19(15)17)13-6-8-14(24-4)9-7-13/h6-11,22H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1033 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.70593	SlogP: 4.40382	Reactive groups: 0

Topological Properties
Globularity: 0.0819977	Sterimol/B1: 2.21206	Sterimol/B2: 2.25196	Sterimol/B3: 4.66892
Sterimol/B4: 9.02275	Sterimol/L: 15.0679

Surface and Volume Properties
Accessible surface: 562.377	Positive charged surface: 377.408	Negative charged surface: 179.167	Volume: 331.875
Hydrophobic surface: 462.49	Hydrophilic surface: 99.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.