MMsINC Database Search


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MMsINC code: MMs00650435

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)COC(=O)c1ccccc1NCC

InChI:

InChI=1/C24H23NO4/c1-2-25-22-11-7-6-10-21(22)24(27)29-17-23(26)19-12-14-20(15-13-19)28-16-18-8-4-3-5-9-18/h3-15,25H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.097 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.80781	SlogP: 5.0035	Reactive groups: 0

Topological Properties
Globularity: 0.0160006	Sterimol/B1: 2.19447	Sterimol/B2: 3.54315	Sterimol/B3: 3.69525
Sterimol/B4: 9.01886	Sterimol/L: 22.5707

Surface and Volume Properties
Accessible surface: 722.182	Positive charged surface: 428.829	Negative charged surface: 293.353	Volume: 384
Hydrophobic surface: 615.045	Hydrophilic surface: 107.137

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.