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MMsINC code: MMs02493743

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

OC(=O)CC1=CCCC1(C)c1ccccc1

InChI:

InChI=1/C14H16O2/c1-14(11-6-3-2-4-7-11)9-5-8-12(14)10-13(15)16/h2-4,6-8H,5,9-10H2,1H3,(H,15,16)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5594 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.37574	SlogP: 3.1392	Reactive groups: 0

Topological Properties
Globularity: 0.36826	Sterimol/B1: 2.24048	Sterimol/B2: 4.41043	Sterimol/B3: 5.62842
Sterimol/B4: 5.65584	Sterimol/L: 10.6529

Surface and Volume Properties
Accessible surface: 421.869	Positive charged surface: 268.588	Negative charged surface: 153.281	Volume: 224
Hydrophobic surface: 316.884	Hydrophilic surface: 104.985

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

MMs02493744
NCID-ZINC05742873