MMsINC Database Search


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MMsINC code: MMs02551458

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(O)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO5/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(22-7-6-21-14)9-13(12)17(19)20/h2-5,8-9,16,18H,6-7H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.666 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.43755	SlogP: 2.85162	Reactive groups: 0

Topological Properties
Globularity: 0.139567	Sterimol/B1: 2.26395	Sterimol/B2: 2.70815	Sterimol/B3: 5.8908
Sterimol/B4: 6.78193	Sterimol/L: 14.6004

Surface and Volume Properties
Accessible surface: 506.553	Positive charged surface: 297.201	Negative charged surface: 209.353	Volume: 268.125
Hydrophobic surface: 391.706	Hydrophilic surface: 114.847

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

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.