MMsINC Database Search


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MMsINC code: MMs02639696

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc2c(cc1)/C(=N/OC(=O)c1ccccc1C)/CC2

InChI:

InChI=1/C18H17NO3/c1-12-5-3-4-6-15(12)18(20)22-19-17-10-7-13-11-14(21-2)8-9-16(13)17/h3-6,8-9,11H,7,10H2,1-2H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.013 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.57111	SlogP: 3.51089	Reactive groups: 0

Topological Properties
Globularity: 0.00844498	Sterimol/B1: 2.00239	Sterimol/B2: 2.39368	Sterimol/B3: 2.53202
Sterimol/B4: 7.27999	Sterimol/L: 18.3194

Surface and Volume Properties
Accessible surface: 555.041	Positive charged surface: 361.598	Negative charged surface: 193.443	Volume: 287.5
Hydrophobic surface: 498.185	Hydrophilic surface: 56.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.