MMsINC Database Search


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MMsINC code: MMs02863953

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

OC(C)c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C14H13NO/c1-9(16)10-6-7-14-12(8-10)11-4-2-3-5-13(11)15-14/h2-9,15-16H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8103 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.61969	SlogP: 3.4699	Reactive groups: 0

Topological Properties
Globularity: 0.0378334	Sterimol/B1: 2.14908	Sterimol/B2: 3.32584	Sterimol/B3: 4.03039
Sterimol/B4: 5.51361	Sterimol/L: 13.5067

Surface and Volume Properties
Accessible surface: 427.925	Positive charged surface: 245.895	Negative charged surface: 170.952	Volume: 215.5
Hydrophobic surface: 337.287	Hydrophilic surface: 90.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.