MMsINC Database Search


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MMsINC code: MMs02465494

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCO

InChI:

InChI=1/C16H13NO5/c18-6-5-17-10-7-11(19)12-13(16(10)22)15(21)9-4-2-1-3-8(9)14(12)20/h1-4,7,17-19,22H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5231 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -2.75502	SlogP: 1.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0114131	Sterimol/B1: 2.65128	Sterimol/B2: 2.66196	Sterimol/B3: 4.43077
Sterimol/B4: 4.82739	Sterimol/L: 16.0592

Surface and Volume Properties
Accessible surface: 505.075	Positive charged surface: 330.936	Negative charged surface: 174.139	Volume: 263
Hydrophobic surface: 298.994	Hydrophilic surface: 206.081

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

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Ions/Tautomers related molecules: no related molecules available.