MMsINC Database Search


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MMsINC code: MMs02305671

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

Oc1c2c(cc(C)c(c2)C)c(O)cc1

InChI:

InChI=1/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6649 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.4867	SlogP: 2.86784	Reactive groups: 0

Topological Properties
Globularity: 0.027125	Sterimol/B1: 2.08299	Sterimol/B2: 2.50471	Sterimol/B3: 3.09869
Sterimol/B4: 5.97663	Sterimol/L: 10.7542

Surface and Volume Properties
Accessible surface: 387.644	Positive charged surface: 228.863	Negative charged surface: 148.16	Volume: 185.875
Hydrophobic surface: 298.35	Hydrophilic surface: 89.294

Pharmacophoric Properties
Hydrogen bond donors: 2	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.