MMsINC Database Search


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MMsINC code: MMs00548538

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccc(-n2c3c(cc(OC)cc3)c(C(O)=O)c2C)cc1

InChI:

InChI=1/C18H17NO4/c1-11-17(18(20)21)15-10-14(23-3)8-9-16(15)19(11)12-4-6-13(22-2)7-5-12/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7743 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.7762	SlogP: 3.65432	Reactive groups: 0

Topological Properties
Globularity: 0.0604954	Sterimol/B1: 2.79818	Sterimol/B2: 3.12545	Sterimol/B3: 4.0167
Sterimol/B4: 8.51269	Sterimol/L: 15.7105

Surface and Volume Properties
Accessible surface: 555.904	Positive charged surface: 358.76	Negative charged surface: 191.609	Volume: 298.75
Hydrophobic surface: 441.104	Hydrophilic surface: 114.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00548539
CHEMBLOCK-ZINC04344227