MMsINC Database Search


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MMsINC code: MMs01298500

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2c1ccccc1C(O)=O

InChI:

InChI=1/C18H17NO4/c1-22-15-9-11-7-8-19-17(14(11)10-16(15)23-2)12-5-3-4-6-13(12)18(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.593 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.80649	SlogP: 2.79547	Reactive groups: 0

Topological Properties
Globularity: 0.198256	Sterimol/B1: 4.00463	Sterimol/B2: 5.05079	Sterimol/B3: 5.15405
Sterimol/B4: 6.76212	Sterimol/L: 14.5309

Surface and Volume Properties
Accessible surface: 532.328	Positive charged surface: 394.907	Negative charged surface: 137.421	Volume: 292.25
Hydrophobic surface: 435.122	Hydrophilic surface: 97.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01298501
ENAMINE-ZINC03183401