MMsINC Database Search


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MMsINC code: MMs03069041

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(CC)c1ccc2c(cccc2)c1-c1cn2c(C=CC=C2)c1C(O)=O

InChI:

InChI=1/C21H17NO3/c1-2-25-18-11-10-14-7-3-4-8-15(14)19(18)16-13-22-12-6-5-9-17(22)20(16)21(23)24/h3-13H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.359 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.42707	SlogP: 4.9027	Reactive groups: 0

Topological Properties
Globularity: 0.19474	Sterimol/B1: 2.46019	Sterimol/B2: 4.27005	Sterimol/B3: 5.15064
Sterimol/B4: 10.7174	Sterimol/L: 14.138

Surface and Volume Properties
Accessible surface: 577.956	Positive charged surface: 326.254	Negative charged surface: 243.306	Volume: 319.375
Hydrophobic surface: 468.098	Hydrophilic surface: 109.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03069042
PUBCHEM-ZINC03748578