MMsINC Database Search


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MMsINC code: MMs02793632

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1OC)\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C22H21NO5/c1-14(2)16-6-8-17(9-7-16)22(25)28-19-10-5-15(12-20(19)26-3)11-18(13-23)21(24)27-4/h5-12,14H,1-4H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.536 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -6.32819	SlogP: 4.11778	Reactive groups: 0

Topological Properties
Globularity: 0.0309189	Sterimol/B1: 2.62997	Sterimol/B2: 2.95297	Sterimol/B3: 4.3015
Sterimol/B4: 8.00577	Sterimol/L: 21.4958

Surface and Volume Properties
Accessible surface: 687.774	Positive charged surface: 450.925	Negative charged surface: 236.849	Volume: 370.875
Hydrophobic surface: 517.255	Hydrophilic surface: 170.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.