MMsINC Database Search


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MMsINC code: MMs02890095

Type: Ionized
Formula: C₂₁H₁₈NO₅-

SMILES:

Oc1ccccc1CN(Cc1ccccc1O)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3739 kcal/mol

Physical Properties
Molecular Weight: 364.377 g/mol	logS: -3.99209	SlogP: 2.9065	Reactive groups: 0

Topological Properties
Globularity: 0.17076	Sterimol/B1: 3.4575	Sterimol/B2: 3.62243	Sterimol/B3: 5.54305
Sterimol/B4: 8.06443	Sterimol/L: 14.3354

Surface and Volume Properties
Accessible surface: 574.804	Positive charged surface: 291.895	Negative charged surface: 282.909	Volume: 339.375
Hydrophobic surface: 410.215	Hydrophilic surface: 164.589

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs02890094
PUBCHEM-ZINC02504634