MMsINC Database Search


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MMsINC code: MMs03099532

Type: Ionized
Formula: C₁₇H₂₀NO₄-

SMILES:

O=C([O-])C12CCCCC1(C[NH+](C2)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H21NO4/c19-14(20)16-8-4-5-9-17(16,15(21)22)12-18(11-16)10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,19,20)(H,21,22)/p-1/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9326 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -2.73826	SlogP: -1.6019	Reactive groups: 0

Topological Properties
Globularity: 0.205182	Sterimol/B1: 3.28699	Sterimol/B2: 3.63775	Sterimol/B3: 5.00997
Sterimol/B4: 5.54633	Sterimol/L: 13.4743

Surface and Volume Properties
Accessible surface: 494.986	Positive charged surface: 293.741	Negative charged surface: 201.245	Volume: 287.875
Hydrophobic surface: 363.564	Hydrophilic surface: 131.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs03099531
PUBCHEM-ZINC04203240