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MMsINC code: MMs02674345

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)C(C(C)c1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,12,13)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0223 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.01466	SlogP: 2.5108	Reactive groups: 0

Topological Properties
Globularity: 0.229082	Sterimol/B1: 2.10595	Sterimol/B2: 3.46392	Sterimol/B3: 4.04231
Sterimol/B4: 6.98087	Sterimol/L: 11.1055

Surface and Volume Properties
Accessible surface: 379.858	Positive charged surface: 237.209	Negative charged surface: 142.649	Volume: 186.25
Hydrophobic surface: 267.014	Hydrophilic surface: 112.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02674346
PUBCHEM-ZINC00397795