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MMsINC code: MMs01940263

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O\1c2c(ccc(O)c2CN(CCCC)C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H25NO5/c1-4-5-12-24(2)14-18-19(25)11-10-17-21(26)20(29-22(17)18)13-15-6-8-16(9-7-15)23(27)28-3/h6-11,13,25H,4-5,12,14H2,1-3H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.493 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.48392	SlogP: 4.2933	Reactive groups: 1

Topological Properties
Globularity: 0.0727754	Sterimol/B1: 2.25955	Sterimol/B2: 2.39348	Sterimol/B3: 5.03888
Sterimol/B4: 12.3811	Sterimol/L: 17.2296

Surface and Volume Properties
Accessible surface: 681.123	Positive charged surface: 472.038	Negative charged surface: 209.085	Volume: 386.75
Hydrophobic surface: 530.31	Hydrophilic surface: 150.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01940264
IBS-ZINC05342416