MMsINC Database Search


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MMsINC code: MMs00796067

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C21H19NO5/c1-25-18-10-8-14(12-19(18)26-2)9-11-20(23)22-13-16(21(24)27-3)15-6-4-5-7-17(15)22/h4-13H,1-3H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.604 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.71231	SlogP: 3.7987	Reactive groups: 0

Topological Properties
Globularity: 0.00503132	Sterimol/B1: 2.37396	Sterimol/B2: 2.38071	Sterimol/B3: 3.79444
Sterimol/B4: 8.67728	Sterimol/L: 17.3834

Surface and Volume Properties
Accessible surface: 648.469	Positive charged surface: 422.847	Negative charged surface: 219.66	Volume: 346.875
Hydrophobic surface: 547.3	Hydrophilic surface: 101.169

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.