MMsINC Database Search


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MMsINC code: MMs01377569

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(OCC(=O)c1ccc(cc1)CC)=O

InChI:

InChI=1/C22H21NO5/c1-3-16-4-8-18(9-5-16)19(24)15-28-22(25)11-7-17-6-10-20(27-13-12-23)21(14-17)26-2/h4-11,14H,3,13,15H2,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.614 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.83895	SlogP: 3.59925	Reactive groups: 0

Topological Properties
Globularity: 0.00765711	Sterimol/B1: 2.01391	Sterimol/B2: 3.62858	Sterimol/B3: 4.98969
Sterimol/B4: 5.06761	Sterimol/L: 24.4092

Surface and Volume Properties
Accessible surface: 712.159	Positive charged surface: 433.186	Negative charged surface: 278.973	Volume: 367.375
Hydrophobic surface: 500.939	Hydrophilic surface: 211.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.