MMsINC Database Search


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MMsINC code: MMs01250131

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1c2c(cc1C(=O)NCCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C18H17NO3/c1-13-6-8-15(9-7-13)21-11-10-19-18(20)17-12-14-4-2-3-5-16(14)22-17/h2-9,12H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2713 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.4479	SlogP: 3.55002	Reactive groups: 0

Topological Properties
Globularity: 0.0314064	Sterimol/B1: 3.02689	Sterimol/B2: 3.26295	Sterimol/B3: 3.8074
Sterimol/B4: 6.80569	Sterimol/L: 18.3761

Surface and Volume Properties
Accessible surface: 582.95	Positive charged surface: 353.057	Negative charged surface: 224.454	Volume: 291.125
Hydrophobic surface: 521.235	Hydrophilic surface: 61.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.