MMsINC Database Search


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MMsINC code: MMs03005929

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

o1c(ccc1\C=N\c1ccc(cc1O)C)-c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C23H23NO4/c1-3-4-13-27-23(26)18-8-6-17(7-9-18)22-12-10-19(28-22)15-24-20-11-5-16(2)14-21(20)25/h5-12,14-15,25H,3-4,13H2,1-2H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3368 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -6.99427	SlogP: 5.66812	Reactive groups: 0

Topological Properties
Globularity: 0.0126893	Sterimol/B1: 3.18979	Sterimol/B2: 3.80739	Sterimol/B3: 4.30352
Sterimol/B4: 5.01929	Sterimol/L: 25.0931

Surface and Volume Properties
Accessible surface: 722.094	Positive charged surface: 461.041	Negative charged surface: 261.053	Volume: 377.125
Hydrophobic surface: 589.633	Hydrophilic surface: 132.461

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.