MMsINC Database Search


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MMsINC code: MMs01247947

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)C=C1c1cc2OCCCCOc2cc1

InChI:

InChI=1/C19H15NO6/c21-15-11-18(26-16-6-4-13(20(22)23)10-14(15)16)12-3-5-17-19(9-12)25-8-2-1-7-24-17/h3-6,9-11H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.683 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -5.99186	SlogP: 3.7624	Reactive groups: 1

Topological Properties
Globularity: 0.0227016	Sterimol/B1: 2.60024	Sterimol/B2: 2.74005	Sterimol/B3: 3.88339
Sterimol/B4: 6.68396	Sterimol/L: 17.5605

Surface and Volume Properties
Accessible surface: 562.228	Positive charged surface: 305.977	Negative charged surface: 256.251	Volume: 305.75
Hydrophobic surface: 416.684	Hydrophilic surface: 145.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.