MMsINC Database Search


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MMsINC code: MMs02874683

Type: Ionized
Formula: C₁₇H₁₈NO₃-

SMILES:

O(CNc1cc(ccc1)-c1cc(ccc1)CCC(=O)[O-])C

InChI:

InChI=1/C17H19NO3/c1-21-12-18-16-7-3-6-15(11-16)14-5-2-4-13(10-14)8-9-17(19)20/h2-7,10-11,18H,8-9,12H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6123 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -3.6291	SlogP: 2.05187	Reactive groups: 0

Topological Properties
Globularity: 0.0479711	Sterimol/B1: 2.41386	Sterimol/B2: 3.95414	Sterimol/B3: 4.41617
Sterimol/B4: 5.26672	Sterimol/L: 17.5833

Surface and Volume Properties
Accessible surface: 556.92	Positive charged surface: 352.028	Negative charged surface: 200.451	Volume: 286.75
Hydrophobic surface: 421.853	Hydrophilic surface: 135.067

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

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:

MMs02874682
PUBCHEM-ZINC02135180