MMsINC Database Search


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MMsINC code: MMs03039102

Type: Ionized
Formula: C₁₄H₂₀NO₄-

SMILES:

O(CCC(C)C)c1ccc(cc1OC)C(N)C(=O)[O-]

InChI:

InChI=1/C14H21NO4/c1-9(2)6-7-19-11-5-4-10(8-12(11)18-3)13(15)14(16)17/h4-5,8-9,13H,6-7,15H2,1-3H3,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0548 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -2.96627	SlogP: 0.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0445684	Sterimol/B1: 3.60759	Sterimol/B2: 3.70532	Sterimol/B3: 4.87603
Sterimol/B4: 5.79818	Sterimol/L: 15.642

Surface and Volume Properties
Accessible surface: 535.164	Positive charged surface: 370.163	Negative charged surface: 165.001	Volume: 266.875
Hydrophobic surface: 355.558	Hydrophilic surface: 179.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03039101
PUBCHEM-ZINC03676975