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MMsINC code: MMs02858472

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)CC(Cc1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.864 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.32811	SlogP: 2.33987	Reactive groups: 0

Topological Properties
Globularity: 0.106227	Sterimol/B1: 2.18285	Sterimol/B2: 2.94897	Sterimol/B3: 3.85411
Sterimol/B4: 5.14347	Sterimol/L: 13.0798

Surface and Volume Properties
Accessible surface: 390.923	Positive charged surface: 236.503	Negative charged surface: 154.42	Volume: 185.875
Hydrophobic surface: 282.759	Hydrophilic surface: 108.164

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

MMs02858473
PUBCHEM-ZINC02029284