MMsINC Database Search


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MMsINC code: MMs00136396

Type: Ionized
Formula: C₁₇H₁₈NO₃-

SMILES:

O(C)c1ccc(cc1)-c1n(CC=C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H19NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.143 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -2.99006	SlogP: 2.29857	Reactive groups: 0

Topological Properties
Globularity: 0.118219	Sterimol/B1: 3.15529	Sterimol/B2: 4.27958	Sterimol/B3: 4.9782
Sterimol/B4: 5.60721	Sterimol/L: 16.4907

Surface and Volume Properties
Accessible surface: 544.49	Positive charged surface: 333.541	Negative charged surface: 210.949	Volume: 289.125
Hydrophobic surface: 385.491	Hydrophilic surface: 158.999

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

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Parent related molecule:

MMs00136395
ASINEX-ZINC00470224