MMsINC Database Search


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MMsINC code: MMs02369290

Type: Neutral
Formula: C₁₅H₁₄NO₃+

SMILES:

O(C)c1c2c(cc(O)c1O)c[n+]1c(cccc1)c2C

InChI:

InChI=1/C15H13NO3/c1-9-11-5-3-4-6-16(11)8-10-7-12(17)14(18)15(19-2)13(9)10/h3-8,17H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.987 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -2.79489	SlogP: 2.30672	Reactive groups: 0

Topological Properties
Globularity: 0.0300425	Sterimol/B1: 2.18354	Sterimol/B2: 2.6854	Sterimol/B3: 3.15673
Sterimol/B4: 7.23138	Sterimol/L: 12.7864

Surface and Volume Properties
Accessible surface: 438.123	Positive charged surface: 299.068	Negative charged surface: 129.582	Volume: 240.625
Hydrophobic surface: 309.72	Hydrophilic surface: 128.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.