MMsINC Database Search


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MMsINC code: MMs02584122

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C)c1ccc(cc1)CCN1C(=O)c2c(ccc(c2)C(O)=O)C1=O

InChI:

InChI=1/C18H15NO5/c1-24-13-5-2-11(3-6-13)8-9-19-16(20)14-7-4-12(18(22)23)10-15(14)17(19)21/h2-7,10H,8-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6164 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.78388	SlogP: 2.23207	Reactive groups: 0

Topological Properties
Globularity: 0.0129506	Sterimol/B1: 2.60526	Sterimol/B2: 2.85679	Sterimol/B3: 3.24397
Sterimol/B4: 5.19498	Sterimol/L: 20.0194

Surface and Volume Properties
Accessible surface: 566.711	Positive charged surface: 343.312	Negative charged surface: 223.398	Volume: 294.875
Hydrophobic surface: 385.334	Hydrophilic surface: 181.377

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

MMs02584123
OTAVA-ZINC04426112