MMsINC Database Search


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MMsINC code: MMs02162903

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C(C)(C)C)C(=O)N1c2c(CC1C(O)=O)cccc2

InChI:

InChI=1/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2222 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.71914	SlogP: 2.43737	Reactive groups: 0

Topological Properties
Globularity: 0.105903	Sterimol/B1: 2.44789	Sterimol/B2: 4.73097	Sterimol/B3: 5.15475
Sterimol/B4: 6.18634	Sterimol/L: 12.3035

Surface and Volume Properties
Accessible surface: 478.926	Positive charged surface: 293.759	Negative charged surface: 185.167	Volume: 250
Hydrophobic surface: 331.811	Hydrophilic surface: 147.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02162904
MAYBRIDGE-ZINC04287377