MMsINC Database Search


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MMsINC code: MMs03274299

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2c(OC)cc(cc2OC)C)COC1

InChI:

InChI=1/C18H19NO7/c1-11-4-15(22-2)18(16(5-11)23-3)25-9-13-7-14(19(20)21)6-12-8-24-10-26-17(12)13/h4-7H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.78 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -4.58899	SlogP: 3.89872	Reactive groups: 0

Topological Properties
Globularity: 0.179996	Sterimol/B1: 4.87749	Sterimol/B2: 5.68914	Sterimol/B3: 6.07406
Sterimol/B4: 6.50466	Sterimol/L: 15.6601

Surface and Volume Properties
Accessible surface: 617.586	Positive charged surface: 429.085	Negative charged surface: 188.501	Volume: 320.75
Hydrophobic surface: 469.41	Hydrophilic surface: 148.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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.