MMsINC Database Search


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MMsINC code: MMs00009747

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O=C(C)c1ccc(cc1)C

InChI:

InChI=1/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0606 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.17107	SlogP: 2.19762	Reactive groups: 0

Topological Properties
Globularity: 0.0246189	Sterimol/B1: 2.10254	Sterimol/B2: 2.5122	Sterimol/B3: 3.29532
Sterimol/B4: 4.31952	Sterimol/L: 11.0288

Surface and Volume Properties
Accessible surface: 333.48	Positive charged surface: 186.2	Negative charged surface: 147.28	Volume: 144.75
Hydrophobic surface: 291.63	Hydrophilic surface: 41.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.