MMsINC Database Search


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MMsINC code: MMs01610163

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2cccc(C)c2C)COC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.326 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -4.6487	SlogP: 4.18994	Reactive groups: 0

Topological Properties
Globularity: 0.0143001	Sterimol/B1: 2.50642	Sterimol/B2: 2.68534	Sterimol/B3: 5.44713
Sterimol/B4: 5.76797	Sterimol/L: 15.4181

Surface and Volume Properties
Accessible surface: 546.41	Positive charged surface: 315.145	Negative charged surface: 231.265	Volume: 288.25
Hydrophobic surface: 406.225	Hydrophilic surface: 140.185

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.