MMsINC Database Search


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MMsINC code: MMs02126508

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1ccccc1CNC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H17NO3/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12/h1-9,14,17-18H,10-11H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3078 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.58864	SlogP: 2.44407	Reactive groups: 0

Topological Properties
Globularity: 0.100406	Sterimol/B1: 2.5081	Sterimol/B2: 3.26913	Sterimol/B3: 3.43028
Sterimol/B4: 9.04303	Sterimol/L: 12.9319

Surface and Volume Properties
Accessible surface: 507.193	Positive charged surface: 305.783	Negative charged surface: 201.41	Volume: 266
Hydrophobic surface: 383.014	Hydrophilic surface: 124.179

Pharmacophoric Properties
Hydrogen bond donors: 4	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.