MMsINC Database Search


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MMsINC code: MMs03038377

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1C(C)(C)C)C

InChI:

InChI=1/C14H17NO/c1-9-5-6-12-10(7-9)11(8-16)13(15-12)14(2,3)4/h5-8,15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4001 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.07351	SlogP: 3.58632	Reactive groups: 1

Topological Properties
Globularity: 0.0701671	Sterimol/B1: 3.62261	Sterimol/B2: 3.62598	Sterimol/B3: 4.21271
Sterimol/B4: 5.09236	Sterimol/L: 12.8351

Surface and Volume Properties
Accessible surface: 435.272	Positive charged surface: 258.338	Negative charged surface: 171.026	Volume: 229.25
Hydrophobic surface: 323.115	Hydrophilic surface: 112.157

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.