MMsINC Database Search


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MMsINC code: MMs03373467

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

Oc1ccc(cc1)C(O)CC(C)C

InChI:

InChI=1/C11H16O2/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4432 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.35337	SlogP: 2.5672	Reactive groups: 0

Topological Properties
Globularity: 0.107479	Sterimol/B1: 2.34754	Sterimol/B2: 2.89512	Sterimol/B3: 4.38749
Sterimol/B4: 4.80735	Sterimol/L: 12.9395

Surface and Volume Properties
Accessible surface: 402.123	Positive charged surface: 257.046	Negative charged surface: 145.077	Volume: 193.125
Hydrophobic surface: 275.195	Hydrophilic surface: 126.928

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: no related molecules available.