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PUBCHEM-ZINC05820586

MMsINC code: MMs03399553

Type: Ionized
Formula: C₂₁H₃₄O₄-2

SMILES:

O=C([O-])C1CC(C=CC1CCCCCC)CCCCCCCC(=O)[O-]

InChI:

InChI=1/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)/p-2/t17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.074 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.499 g/mol	logS: -6.41899	SlogP: 2.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0413066	Sterimol/B1: 2.15286	Sterimol/B2: 3.74623	Sterimol/B3: 4.51354
Sterimol/B4: 9.03266	Sterimol/L: 22.2629

Surface and Volume Properties
Accessible surface: 709.909	Positive charged surface: 492.589	Negative charged surface: 217.319	Volume: 377.75
Hydrophobic surface: 493.727	Hydrophilic surface: 216.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
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:

MMs03399552
PUBCHEM-ZINC05820586