MMsINC Database Search


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MMsINC code: MMs03081607

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

OC1C(C(=O)C(O)C(C1=O)c1c2c(n(c1)C)cccc2)c1ccccc1

InChI:

InChI=1/C21H19NO4/c1-22-11-14(13-9-5-6-10-15(13)22)17-20(25)18(23)16(19(24)21(17)26)12-7-3-2-4-8-12/h2-11,16-18,21,23,26H,1H3/t16-,17+,18+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.592 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -3.58877	SlogP: 2.2785	Reactive groups: 0

Topological Properties
Globularity: 0.0835203	Sterimol/B1: 1.969	Sterimol/B2: 3.24881	Sterimol/B3: 4.30961
Sterimol/B4: 8.24809	Sterimol/L: 15.9228

Surface and Volume Properties
Accessible surface: 553.611	Positive charged surface: 325.829	Negative charged surface: 223.996	Volume: 324.625
Hydrophobic surface: 422.282	Hydrophilic surface: 131.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.