MMsINC Database Search


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MMsINC code: MMs02804471

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)N1CC(CCC1)CC(=O)[O-]

InChI:

InChI=1/C15H19NO4/c17-14(18)9-13-7-4-8-16(10-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0858 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.26876	SlogP: 1.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0547251	Sterimol/B1: 3.6937	Sterimol/B2: 3.70305	Sterimol/B3: 3.77534
Sterimol/B4: 5.07241	Sterimol/L: 15.4599

Surface and Volume Properties
Accessible surface: 522.859	Positive charged surface: 321.581	Negative charged surface: 201.278	Volume: 268.375
Hydrophobic surface: 391.073	Hydrophilic surface: 131.786

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

MMs02804470
PUBCHEM-ZINC01420810