MMsINC Database Search


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MMsINC code: MMs03154960

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(N(c1ccccc1)c1ccccc1)CC(CC(=O)[O-])C

InChI:

InChI=1/C18H19NO3/c1-14(13-18(21)22)12-17(20)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2814 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.04196	SlogP: 2.5175	Reactive groups: 0

Topological Properties
Globularity: 0.111299	Sterimol/B1: 2.15429	Sterimol/B2: 4.84152	Sterimol/B3: 4.92796
Sterimol/B4: 7.38853	Sterimol/L: 15.0449

Surface and Volume Properties
Accessible surface: 549.945	Positive charged surface: 299.023	Negative charged surface: 250.922	Volume: 298.125
Hydrophobic surface: 422.091	Hydrophilic surface: 127.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03154959
PUBCHEM-ZINC04680805