MMsINC Database Search


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MMsINC code: MMs03965718

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NCCc1ccccc1)CC(CC(=O)[O-])C

InChI:

InChI=1/C14H19NO3/c1-11(10-14(17)18)9-13(16)15-8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9318 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.3296	SlogP: 0.51147	Reactive groups: 0

Topological Properties
Globularity: 0.0439005	Sterimol/B1: 2.21736	Sterimol/B2: 3.15493	Sterimol/B3: 3.68807
Sterimol/B4: 5.21976	Sterimol/L: 17.8816

Surface and Volume Properties
Accessible surface: 510.995	Positive charged surface: 303.74	Negative charged surface: 207.255	Volume: 250.125
Hydrophobic surface: 359.288	Hydrophilic surface: 151.707

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

search links for this molecule:

Parent related molecule:

MMs03965717
VITASM-ZINC04784835