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MMsINC code: MMs01975086

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O=C1CCCc2n(c(cc12)-c1ccccc1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H17NO3/c23-20-8-4-7-18-17(20)13-19(14-5-2-1-3-6-14)22(18)16-11-9-15(10-12-16)21(24)25/h1-3,5-6,9-13H,4,7-8H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.166 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -4.63594	SlogP: 4.36147	Reactive groups: 0

Topological Properties
Globularity: 0.0848345	Sterimol/B1: 3.08017	Sterimol/B2: 3.12591	Sterimol/B3: 3.87291
Sterimol/B4: 9.73315	Sterimol/L: 13.6479

Surface and Volume Properties
Accessible surface: 562.655	Positive charged surface: 323.869	Negative charged surface: 238.786	Volume: 317.125
Hydrophobic surface: 415.595	Hydrophilic surface: 147.06

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

MMs01975087
IFLAB-ZINC00141245