MMsINC Database Search


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MMsINC code: MMs00490784

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)CCc2ccccc2)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0995 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.62887	SlogP: 1.63857	Reactive groups: 0

Topological Properties
Globularity: 0.0362599	Sterimol/B1: 3.64141	Sterimol/B2: 3.6424	Sterimol/B3: 4.40175
Sterimol/B4: 6.95468	Sterimol/L: 18.7348

Surface and Volume Properties
Accessible surface: 598.165	Positive charged surface: 390.561	Negative charged surface: 207.604	Volume: 312.875
Hydrophobic surface: 473.053	Hydrophilic surface: 125.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00490783
CHEMBLOCK-ZINC00054504