MMsINC Database Search


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MMsINC code: MMs02744335

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1OCC)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C21H25NO5/c1-3-25-19-13-15(12-17(14-22)20(23)26-4-2)10-11-18(19)27-21(24)16-8-6-5-7-9-16/h10-13,16H,3-9H2,1-2H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3505 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.56487	SlogP: 4.04108	Reactive groups: 0

Topological Properties
Globularity: 0.0746702	Sterimol/B1: 2.49884	Sterimol/B2: 2.55655	Sterimol/B3: 5.35931
Sterimol/B4: 8.62295	Sterimol/L: 18.4581

Surface and Volume Properties
Accessible surface: 683.151	Positive charged surface: 479.416	Negative charged surface: 203.735	Volume: 367.125
Hydrophobic surface: 512.588	Hydrophilic surface: 170.563

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.