MMsINC Database Search


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MMsINC code: MMs01797379

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(cc3c(OCN(C3)c3ccccc3C(OC)=O)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C23H23NO5/c1-4-7-15-11-20(25)29-22-14(2)21-16(10-18(15)22)12-24(13-28-21)19-9-6-5-8-17(19)23(26)27-3/h5-6,8-11H,4,7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.714 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -6.27407	SlogP: 4.50702	Reactive groups: 0

Topological Properties
Globularity: 0.194157	Sterimol/B1: 2.07899	Sterimol/B2: 5.52403	Sterimol/B3: 5.56388
Sterimol/B4: 10.0274	Sterimol/L: 15.7485

Surface and Volume Properties
Accessible surface: 666.466	Positive charged surface: 456.949	Negative charged surface: 209.517	Volume: 373
Hydrophobic surface: 539.215	Hydrophilic surface: 127.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.