MMsINC Database Search


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MMsINC code: MMs00940921

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CNCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H17NO3/c1-20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(7-3-12)16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.925 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.91306	SlogP: 3.216	Reactive groups: 0

Topological Properties
Globularity: 0.0889718	Sterimol/B1: 2.25605	Sterimol/B2: 3.9405	Sterimol/B3: 3.98898
Sterimol/B4: 6.08675	Sterimol/L: 17.2792

Surface and Volume Properties
Accessible surface: 540.902	Positive charged surface: 354.055	Negative charged surface: 186.847	Volume: 268.25
Hydrophobic surface: 410.934	Hydrophilic surface: 129.968

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.