MMsINC Database Search


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MMsINC code: MMs02412425

Type: Ionized
Formula: C₁₀H₁₇NO₃

SMILES:

OC1CC2[N+](C(CC2)C1C(=O)[O-])(C)C

InChI:

InChI=1/C10H17NO3/c1-11(2)6-3-4-7(11)9(10(13)14)8(12)5-6/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4642 kcal/mol

Physical Properties
Molecular Weight: 199.25 g/mol	logS: -0.07127	SlogP: -1.2755	Reactive groups: 0

Topological Properties
Globularity: 0.493364	Sterimol/B1: 2.00757	Sterimol/B2: 3.30534	Sterimol/B3: 4.83303
Sterimol/B4: 5.82919	Sterimol/L: 10.1664

Surface and Volume Properties
Accessible surface: 361.613	Positive charged surface: 264.289	Negative charged surface: 97.3238	Volume: 191.75
Hydrophobic surface: 223.865	Hydrophilic surface: 137.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
Chiral centers: 4

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:

MMs02412424
NCID-ZINC04887023