MMsINC Database Search


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MMsINC code: MMs03154962

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0508 kcal/mol

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

Topological Properties
Globularity: 0.094432	Sterimol/B1: 2.65246	Sterimol/B2: 4.12496	Sterimol/B3: 4.40811
Sterimol/B4: 8.14421	Sterimol/L: 15.1263

Surface and Volume Properties
Accessible surface: 542.35	Positive charged surface: 289.33	Negative charged surface: 253.02	Volume: 299.375
Hydrophobic surface: 410.382	Hydrophilic surface: 131.968

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:

MMs03154961
PUBCHEM-ZINC04680806