MMsINC Database Search


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MMsINC code: MMs02833700

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H23NO5/c1-14(2)27-18-10-8-15(12-19(18)25-3)9-11-20(23)22-17-7-5-6-16(13-17)21(24)26-4/h5-14H,1-4H3,(H,22,23)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.319 kcal/mol

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

Topological Properties
Globularity: 0.0181585	Sterimol/B1: 2.27881	Sterimol/B2: 3.41542	Sterimol/B3: 4.41823
Sterimol/B4: 7.89425	Sterimol/L: 21.4349

Surface and Volume Properties
Accessible surface: 682.256	Positive charged surface: 461.424	Negative charged surface: 220.832	Volume: 359.75
Hydrophobic surface: 538.809	Hydrophilic surface: 143.447

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.