MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00542645

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O=C1c2c(ccc(C(O)=O)c2NCCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15NO5/c20-9-3-8-19-15-13(18(23)24)7-6-12-14(15)17(22)11-5-2-1-4-10(11)16(12)21/h1-2,4-7,19-20H,3,8-9H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.193 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.65009	SlogP: 1.9545	Reactive groups: 0

Topological Properties
Globularity: 0.0456542	Sterimol/B1: 2.92359	Sterimol/B2: 3.10498	Sterimol/B3: 3.91234
Sterimol/B4: 7.14729	Sterimol/L: 14.3571

Surface and Volume Properties
Accessible surface: 534.403	Positive charged surface: 333.946	Negative charged surface: 200.458	Volume: 291.75
Hydrophobic surface: 333.05	Hydrophilic surface: 201.353

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00542646
CHEMBLOCK-ZINC04118922