MMsINC Database Search


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MMsINC code: MMs02875582

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(CNc1cc(ccc1)-c1ccc(cc1)CC(=O)[O-])C

InChI:

InChI=1/C16H17NO3/c1-20-11-17-15-4-2-3-14(10-15)13-7-5-12(6-8-13)9-16(18)19/h2-8,10,17H,9,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9091 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.74718	SlogP: 1.66177	Reactive groups: 0

Topological Properties
Globularity: 0.0561532	Sterimol/B1: 2.3932	Sterimol/B2: 2.98739	Sterimol/B3: 4.56868
Sterimol/B4: 6.52881	Sterimol/L: 15.3842

Surface and Volume Properties
Accessible surface: 524.143	Positive charged surface: 325.785	Negative charged surface: 195.04	Volume: 271
Hydrophobic surface: 397.629	Hydrophilic surface: 126.514

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:

MMs02875581
PUBCHEM-ZINC02136689