MMsINC Database Search


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MMsINC code: MMs02804473

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0857 kcal/mol

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

Topological Properties
Globularity: 0.0544651	Sterimol/B1: 3.69206	Sterimol/B2: 3.70213	Sterimol/B3: 3.77833
Sterimol/B4: 5.07615	Sterimol/L: 15.4598

Surface and Volume Properties
Accessible surface: 524.416	Positive charged surface: 322.499	Negative charged surface: 201.917	Volume: 268.875
Hydrophobic surface: 391.078	Hydrophilic surface: 133.338

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:

MMs02804472
PUBCHEM-ZINC01420811