MMsINC Database Search


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MMsINC code: MMs02687301

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)CCC(=O)[O-]

InChI:

InChI=1/C14H19NO3/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2651 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.62668	SlogP: 1.6687	Reactive groups: 0

Topological Properties
Globularity: 0.044371	Sterimol/B1: 2.48129	Sterimol/B2: 3.30201	Sterimol/B3: 4.22917
Sterimol/B4: 4.97835	Sterimol/L: 17.6705

Surface and Volume Properties
Accessible surface: 507.995	Positive charged surface: 314.257	Negative charged surface: 193.737	Volume: 252.375
Hydrophobic surface: 327.896	Hydrophilic surface: 180.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02687300
PUBCHEM-ZINC00461555