MMsINC Database Search


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MMsINC code: MMs00842172

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H13NO/c1-17-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16-15/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4278 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.12034	SlogP: 3.8435	Reactive groups: 0

Topological Properties
Globularity: 0.00361734	Sterimol/B1: 2.37457	Sterimol/B2: 2.37553	Sterimol/B3: 3.57918
Sterimol/B4: 4.6582	Sterimol/L: 15.9337

Surface and Volume Properties
Accessible surface: 456.849	Positive charged surface: 263.808	Negative charged surface: 187.413	Volume: 229.625
Hydrophobic surface: 422.869	Hydrophilic surface: 33.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.