MMsINC Database Search


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MMsINC code: MMs03102337

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1cc2NC=C(C(OC)=O)C(=O)c2cc1CCCC

InChI:

InChI=1/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5449 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.84983	SlogP: 4.53967	Reactive groups: 1

Topological Properties
Globularity: 0.0486821	Sterimol/B1: 2.2874	Sterimol/B2: 2.62942	Sterimol/B3: 4.48771
Sterimol/B4: 9.03251	Sterimol/L: 19.1545

Surface and Volume Properties
Accessible surface: 670.149	Positive charged surface: 449.189	Negative charged surface: 220.96	Volume: 359.75
Hydrophobic surface: 548.224	Hydrophilic surface: 121.925

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.