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MMsINC code: MMs03590101

Type: Ionized
Formula: C₂₁H₃₀NO₅-

SMILES:

Oc1ccc(cc1C(=O)CCCCCCCCCCC(=O)NCC(=O)[O-])C

InChI:

InChI=1/C21H31NO5/c1-16-12-13-19(24)17(14-16)18(23)10-8-6-4-2-3-5-7-9-11-20(25)22-15-21(26)27/h12-14,24H,2-11,15H2,1H3,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2774 kcal/mol

Physical Properties
Molecular Weight: 376.473 g/mol	logS: -5.48932	SlogP: 2.65042	Reactive groups: 0

Topological Properties
Globularity: 0.00694805	Sterimol/B1: 2.02861	Sterimol/B2: 2.39527	Sterimol/B3: 2.5208
Sterimol/B4: 7.37239	Sterimol/L: 26.9362

Surface and Volume Properties
Accessible surface: 757.022	Positive charged surface: 512.003	Negative charged surface: 245.02	Volume: 381.625
Hydrophobic surface: 555.625	Hydrophilic surface: 201.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03590100
PUBCHEM-ZINC06189503