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MMsINC code: MMs00503493

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

OC(=O)C1(CC1(C)C)C#Cc1ccccc1

InChI:

InChI=1/C14H14O2/c1-13(2)10-14(13,12(15)16)9-8-11-6-4-3-5-7-11/h3-7H,10H2,1-2H3,(H,15,16)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1304 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.49638	SlogP: 2.53901	Reactive groups: 0

Topological Properties
Globularity: 0.0541825	Sterimol/B1: 2.28585	Sterimol/B2: 3.02228	Sterimol/B3: 3.79164
Sterimol/B4: 7.1032	Sterimol/L: 13.6622

Surface and Volume Properties
Accessible surface: 453.042	Positive charged surface: 256.77	Negative charged surface: 196.272	Volume: 224
Hydrophobic surface: 357.112	Hydrophilic surface: 95.93

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

MMs00503494
CHEMBLOCK-ZINC00255858