MMsINC Database Search


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MMsINC code: MMs02335875

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc2C3N(CCc2cc1O)Cc1cc(O)c(O)cc1C3

InChI:

InChI=1/C17H17NO4/c19-14-4-9-1-2-18-8-11-6-16(21)15(20)5-10(11)3-13(18)12(9)7-17(14)22/h4-7,13,19-22H,1-3,8H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4761 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -1.94417	SlogP: 2.52634	Reactive groups: 0

Topological Properties
Globularity: 0.045538	Sterimol/B1: 2.61839	Sterimol/B2: 3.54287	Sterimol/B3: 4.3896
Sterimol/B4: 5.27862	Sterimol/L: 15.347

Surface and Volume Properties
Accessible surface: 506.608	Positive charged surface: 349.223	Negative charged surface: 157.386	Volume: 273.375
Hydrophobic surface: 304.223	Hydrophilic surface: 202.385

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02335876
NCID-ZINC01707748