MMsINC Database Search


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MMsINC code: MMs01001173

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-13-6-8-14(9-7-13)22-11-10-19-12-16(18(20)21)15-4-2-3-5-17(15)19/h2-9,12H,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7815 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.11728	SlogP: 2.65862	Reactive groups: 0

Topological Properties
Globularity: 0.0787057	Sterimol/B1: 2.8011	Sterimol/B2: 4.7846	Sterimol/B3: 4.9807
Sterimol/B4: 5.77208	Sterimol/L: 16.6443

Surface and Volume Properties
Accessible surface: 551.046	Positive charged surface: 299.626	Negative charged surface: 246.5	Volume: 288.875
Hydrophobic surface: 441.914	Hydrophilic surface: 109.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01001172
CHEMDIV-ZINC06721551