MMsINC Database Search


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MMsINC code: MMs01719419

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C23H23NO4/c1-14-19(16(3)25)15(2)24-20(14)23(27)28-22(18-12-8-5-9-13-18)21(26)17-10-6-4-7-11-17/h4-13,16,22,24-25H,1-3H3/t16-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2414 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -4.80199	SlogP: 4.65684	Reactive groups: 0

Topological Properties
Globularity: 0.123983	Sterimol/B1: 1.99643	Sterimol/B2: 5.23274	Sterimol/B3: 5.89387
Sterimol/B4: 7.04998	Sterimol/L: 17.6038

Surface and Volume Properties
Accessible surface: 657.147	Positive charged surface: 382.408	Negative charged surface: 274.739	Volume: 372
Hydrophobic surface: 518.02	Hydrophilic surface: 139.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.