MMsINC Database Search


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MMsINC code: MMs02755938

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2C)C)c(c1)C(O)=O

InChI:

InChI=1/C19H17NO3/c1-11-7-12(2)18-15(8-11)16(19(21)22)10-17(20-18)13-5-4-6-14(9-13)23-3/h4-10H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5108 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.02277	SlogP: 4.22544	Reactive groups: 0

Topological Properties
Globularity: 0.00835022	Sterimol/B1: 2.41472	Sterimol/B2: 2.50957	Sterimol/B3: 4.51199
Sterimol/B4: 7.29112	Sterimol/L: 15.8694

Surface and Volume Properties
Accessible surface: 557.673	Positive charged surface: 339.47	Negative charged surface: 207.207	Volume: 300
Hydrophobic surface: 441.751	Hydrophilic surface: 115.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02755939
PUBCHEM-ZINC01009123