MMsINC Database Search


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MMsINC code: MMs03677925

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCCC1)Cc1ccccc1

InChI:

InChI=1/C14H18N2O3/c17-13(18)12(10-11-6-2-1-3-7-11)15-14(19)16-8-4-5-9-16/h1-3,6-7,12H,4-5,8-10H2,(H,15,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7554 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -2.13638	SlogP: 0.15297	Reactive groups: 0

Topological Properties
Globularity: 0.126924	Sterimol/B1: 2.5312	Sterimol/B2: 3.39611	Sterimol/B3: 3.63049
Sterimol/B4: 8.6677	Sterimol/L: 12.226

Surface and Volume Properties
Accessible surface: 483.238	Positive charged surface: 310.045	Negative charged surface: 173.193	Volume: 254.5
Hydrophobic surface: 376.331	Hydrophilic surface: 106.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03677924
PUBCHEM-ZINC06344331