MMsINC Database Search


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MMsINC code: MMs02857402

Type: Ionized
Formula: C₁₂H₂₀NO₃+

SMILES:

Oc1cc(ccc1O)C(O)C[NH2+]CCCC

InChI:

InChI=1/C12H19NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h4-5,7,12-16H,2-3,6,8H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4699 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -1.21875	SlogP: 0.5902	Reactive groups: 0

Topological Properties
Globularity: 0.0477798	Sterimol/B1: 3.2066	Sterimol/B2: 3.75952	Sterimol/B3: 3.80027
Sterimol/B4: 3.99606	Sterimol/L: 16.6621

Surface and Volume Properties
Accessible surface: 488.074	Positive charged surface: 361.581	Negative charged surface: 126.493	Volume: 233.625
Hydrophobic surface: 316.31	Hydrophilic surface: 171.764

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs02857401
PUBCHEM-ZINC02023736