MMsINC Database Search


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MMsINC code: MMs02833701

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H23NO5/c1-14(2)27-18-11-9-15(13-19(18)25-3)10-12-20(23)22-17-8-6-5-7-16(17)21(24)26-4/h5-14H,1-4H3,(H,22,23)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.223 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.9976	SlogP: 3.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0284781	Sterimol/B1: 1.969	Sterimol/B2: 4.00558	Sterimol/B3: 5.06093
Sterimol/B4: 7.58377	Sterimol/L: 18.9536

Surface and Volume Properties
Accessible surface: 684.07	Positive charged surface: 463.803	Negative charged surface: 220.267	Volume: 361.625
Hydrophobic surface: 559.846	Hydrophilic surface: 124.224

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: no related molecules available.