MMsINC Database Search


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MMsINC code: MMs00001109

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C15H19NO2/c1-9-11(8-14(17)18)12-7-10(15(2,3)4)5-6-13(12)16-9/h5-7,16H,8H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9288 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.03862	SlogP: 3.40089	Reactive groups: 0

Topological Properties
Globularity: 0.0927821	Sterimol/B1: 3.42578	Sterimol/B2: 3.70894	Sterimol/B3: 3.83198
Sterimol/B4: 6.3338	Sterimol/L: 12.8966

Surface and Volume Properties
Accessible surface: 478.428	Positive charged surface: 304.17	Negative charged surface: 170.396	Volume: 252.5
Hydrophobic surface: 312.839	Hydrophilic surface: 165.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00001110
ACDBLOCKS-ZINC02582691