MMsINC Database Search


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MMsINC code: MMs03526507

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

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

InChI:

InChI=1/C21H23NO5/c1-4-13-27-18-11-9-15(14-19(18)25-2)10-12-20(23)22-17-8-6-5-7-16(17)21(24)26-3/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.998 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.87216	SlogP: 3.9225	Reactive groups: 0

Topological Properties
Globularity: 0.110837	Sterimol/B1: 2.10572	Sterimol/B2: 3.38791	Sterimol/B3: 5.79708
Sterimol/B4: 9.8413	Sterimol/L: 16.7305

Surface and Volume Properties
Accessible surface: 677.574	Positive charged surface: 495.823	Negative charged surface: 181.751	Volume: 361.75
Hydrophobic surface: 595.679	Hydrophilic surface: 81.895

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.