MMsINC Database Search


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MMsINC code: MMs00429411

Type: Ionized
Formula: C₁₇H₂₀NO₃-

SMILES:

O(CCn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C)C

InChI:

InChI=1/C17H21NO3/c1-13-3-5-14(6-4-13)16-9-7-15(8-10-17(19)20)18(16)11-12-21-2/h3-7,9H,8,10-12H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4885 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -3.06001	SlogP: 2.05879	Reactive groups: 0

Topological Properties
Globularity: 0.117725	Sterimol/B1: 3.2912	Sterimol/B2: 4.26072	Sterimol/B3: 4.38038
Sterimol/B4: 6.8369	Sterimol/L: 15.6731

Surface and Volume Properties
Accessible surface: 562.674	Positive charged surface: 367.353	Negative charged surface: 195.322	Volume: 292.25
Hydrophobic surface: 451.276	Hydrophilic surface: 111.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00429410
ASINEX-ZINC05000383