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PUBCHEM-ZINC02011876

MMsINC code: MMs02849755

Type: Ionized
Formula: C₂₀H₃₀NO₃+

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC[NH+](CC1C)C

InChI:

InChI=1/C20H29NO3/c1-15-14-21(2)13-12-18(15)24-19(22)20(23,17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,15,17-18,23H,6-7,10-14H2,1-2H3/p+1/t15-,18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5389 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.85087	SlogP: 1.8422	Reactive groups: 0

Topological Properties
Globularity: 0.0847277	Sterimol/B1: 3.40646	Sterimol/B2: 3.52079	Sterimol/B3: 4.0198
Sterimol/B4: 8.43775	Sterimol/L: 14.6955

Surface and Volume Properties
Accessible surface: 598.976	Positive charged surface: 455.973	Negative charged surface: 143.004	Volume: 350.625
Hydrophobic surface: 508.25	Hydrophilic surface: 90.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02849754
PUBCHEM-ZINC02011876