MMsINC Database Search


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MMsINC code: MMs01350682

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2cc(ccc2)CC)COC1

InChI:

InChI=1/C17H17NO5/c1-2-12-4-3-5-16(6-12)22-10-14-8-15(18(19)20)7-13-9-21-11-23-17(13)14/h3-8H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2232 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -5.00345	SlogP: 4.13547	Reactive groups: 0

Topological Properties
Globularity: 0.0207535	Sterimol/B1: 2.05268	Sterimol/B2: 3.43949	Sterimol/B3: 5.0615
Sterimol/B4: 6.13733	Sterimol/L: 15.9483

Surface and Volume Properties
Accessible surface: 558.874	Positive charged surface: 333.471	Negative charged surface: 225.403	Volume: 290.125
Hydrophobic surface: 396.103	Hydrophilic surface: 162.771

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.