MMsINC Database Search


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MMsINC code: MMs00526100

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO5/c1-23-15-9-8-13(11-16(15)24-2)17(20)19-14(18(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4826 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.71743	SlogP: 0.79477	Reactive groups: 0

Topological Properties
Globularity: 0.179813	Sterimol/B1: 3.02282	Sterimol/B2: 4.40353	Sterimol/B3: 5.95706
Sterimol/B4: 6.08914	Sterimol/L: 14.928

Surface and Volume Properties
Accessible surface: 580.687	Positive charged surface: 375.777	Negative charged surface: 204.91	Volume: 312.125
Hydrophobic surface: 459.198	Hydrophilic surface: 121.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00526099
CHEMBLOCK-ZINC01439806