MMsINC Database Search


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MMsINC code: MMs02818944

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O(CC)c1cc2c(n(cc2CC(=O)[O-])C)cc1

InChI:

InChI=1/C13H15NO3/c1-3-17-10-4-5-12-11(7-10)9(6-13(15)16)8-14(12)2/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7528 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.2377	SlogP: 1.22857	Reactive groups: 0

Topological Properties
Globularity: 0.0398053	Sterimol/B1: 2.77523	Sterimol/B2: 3.36847	Sterimol/B3: 4.96882
Sterimol/B4: 5.26715	Sterimol/L: 13.197

Surface and Volume Properties
Accessible surface: 457.266	Positive charged surface: 287.368	Negative charged surface: 165.592	Volume: 226.5
Hydrophobic surface: 331.194	Hydrophilic surface: 126.072

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

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Parent related molecule:

MMs02818943
PUBCHEM-ZINC01705024