MMsINC Database Search


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MMsINC code: MMs00000770

Type: Ionized
Formula: C₁₈H₂₂NO₃+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C18H21NO3/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h3-11,17H,2,12-13,19H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9363 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -3.46099	SlogP: 2.8637	Reactive groups: 1

Topological Properties
Globularity: 0.032999	Sterimol/B1: 2.21189	Sterimol/B2: 3.45204	Sterimol/B3: 3.65763
Sterimol/B4: 6.23028	Sterimol/L: 20.9

Surface and Volume Properties
Accessible surface: 608.524	Positive charged surface: 412.407	Negative charged surface: 196.117	Volume: 309.75
Hydrophobic surface: 495.34	Hydrophilic surface: 113.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00000769
ACDBLOCKS-ZINC02553908