MMsINC Database Search


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MMsINC code: MMs02985916

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CCC)c1cc(ccc1OCCC)\C(=N/O)\c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO4/c1-4-12-24-18-11-8-16(14-19(18)25-13-5-2)20(21-22)15-6-9-17(23-3)10-7-15/h6-11,14,22H,4-5,12-13H2,1-3H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.074 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.48201	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0454495	Sterimol/B1: 2.01158	Sterimol/B2: 3.12446	Sterimol/B3: 3.77893
Sterimol/B4: 11.7076	Sterimol/L: 16.737

Surface and Volume Properties
Accessible surface: 667.366	Positive charged surface: 482.86	Negative charged surface: 184.506	Volume: 346
Hydrophobic surface: 533.1	Hydrophilic surface: 134.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.