MMsINC Database Search


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MMsINC code: MMs02231375

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C(C)C)c1ccc(cc1)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6546 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.92217	SlogP: 2.00857	Reactive groups: 0

Topological Properties
Globularity: 0.0790423	Sterimol/B1: 2.35222	Sterimol/B2: 3.68411	Sterimol/B3: 3.93108
Sterimol/B4: 4.0857	Sterimol/L: 13.6042

Surface and Volume Properties
Accessible surface: 421.087	Positive charged surface: 291.183	Negative charged surface: 129.905	Volume: 192.25
Hydrophobic surface: 320.76	Hydrophilic surface: 100.327

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.