MMsINC Database Search


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MMsINC code: MMs01732486

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(N)CC(O)=O

InChI:

InChI=1/C15H17NO3/c1-2-19-14-8-7-11(13(16)9-15(17)18)10-5-3-4-6-12(10)14/h3-8,13H,2,9,16H2,1H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2229 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.18303	SlogP: 2.8085	Reactive groups: 0

Topological Properties
Globularity: 0.0601998	Sterimol/B1: 3.0495	Sterimol/B2: 3.14118	Sterimol/B3: 3.85848
Sterimol/B4: 6.72298	Sterimol/L: 15.1576

Surface and Volume Properties
Accessible surface: 492.669	Positive charged surface: 306.673	Negative charged surface: 176.019	Volume: 253
Hydrophobic surface: 328.876	Hydrophilic surface: 163.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.