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PUBCHEM-ZINC00391521

MMsINC code: MMs02671962

Type: Ionized
Formula: C₂₀H₁₉O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C1CCCCC1c1ccccc1

InChI:

InChI=1/C20H20O4/c21-19(22)16-11-4-5-12-17(16)20(23)24-18-13-7-6-10-15(18)14-8-2-1-3-9-14/h1-5,8-9,11-12,15,18H,6-7,10,13H2,(H,21,22)/p-1/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.368 g/mol	logS: -4.96976	SlogP: 2.9333	Reactive groups: 0

Topological Properties
Globularity: 0.114838	Sterimol/B1: 2.55158	Sterimol/B2: 3.51447	Sterimol/B3: 4.02821
Sterimol/B4: 9.62535	Sterimol/L: 13.3855

Surface and Volume Properties
Accessible surface: 556.412	Positive charged surface: 320.409	Negative charged surface: 236.003	Volume: 313.875
Hydrophobic surface: 457.582	Hydrophilic surface: 98.83

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

MMs02671961
PUBCHEM-ZINC00391521