MMsINC Database Search


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MMsINC code: MMs02849503

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(CC)c1ccc(N)cc1

InChI:

InChI=1/C10H13NO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2,11H2,1H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0263 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.11407	SlogP: 0.5123	Reactive groups: 0

Topological Properties
Globularity: 0.213784	Sterimol/B1: 2.02545	Sterimol/B2: 2.47446	Sterimol/B3: 4.77727
Sterimol/B4: 6.03897	Sterimol/L: 10.9713

Surface and Volume Properties
Accessible surface: 381.371	Positive charged surface: 230.403	Negative charged surface: 150.968	Volume: 181.125
Hydrophobic surface: 217.696	Hydrophilic surface: 163.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02849502
PUBCHEM-ZINC02011470