MMsINC Database Search


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MMsINC code: MMs02417685

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C1(C2CC(C1)c1c2cccc1)C

InChI:

InChI=1/C19H17NO4/c1-19(11-13-10-17(19)16-5-3-2-4-15(13)16)24-18(21)12-6-8-14(9-7-12)20(22)23/h2-9,13,17H,10-11H2,1H3/t13-,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.654 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.19879	SlogP: 4.1851	Reactive groups: 0

Topological Properties
Globularity: 0.123574	Sterimol/B1: 2.08465	Sterimol/B2: 2.80204	Sterimol/B3: 4.88911
Sterimol/B4: 8.43277	Sterimol/L: 15.0481

Surface and Volume Properties
Accessible surface: 538.423	Positive charged surface: 287.759	Negative charged surface: 250.665	Volume: 301.5
Hydrophobic surface: 420.901	Hydrophilic surface: 117.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.