MMsINC Database Search


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MMsINC code: MMs02658460

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1c2c(cc(O)cc2)CCC1(C)C

InChI:

InChI=1/C11H14O2/c1-11(2)6-5-8-7-9(12)3-4-10(8)13-11/h3-4,7,12H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9659 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.11337	SlogP: 2.49577	Reactive groups: 0

Topological Properties
Globularity: 0.13312	Sterimol/B1: 2.85906	Sterimol/B2: 3.39765	Sterimol/B3: 3.93698
Sterimol/B4: 4.80084	Sterimol/L: 11.6802

Surface and Volume Properties
Accessible surface: 380.377	Positive charged surface: 252.099	Negative charged surface: 128.277	Volume: 181.125
Hydrophobic surface: 284.944	Hydrophilic surface: 95.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.