MMsINC Database Search


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MMsINC code: MMs00542646

Type: Ionized
Formula: C₁₈H₁₄NO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2455 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -3.91054	SlogP: 0.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0312433	Sterimol/B1: 2.93979	Sterimol/B2: 2.95152	Sterimol/B3: 3.44447
Sterimol/B4: 8.55259	Sterimol/L: 13.4147

Surface and Volume Properties
Accessible surface: 528.716	Positive charged surface: 297.736	Negative charged surface: 230.98	Volume: 289.875
Hydrophobic surface: 339.994	Hydrophilic surface: 188.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00542645
CHEMBLOCK-ZINC04118922