MMsINC Database Search


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MMsINC code: MMs00021750

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O=C(C)c1cc(ccc1)C

InChI:

InChI=1/C9H10O/c1-7-4-3-5-9(6-7)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)=32.9781 kcal/mol

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

Topological Properties
Globularity: 0.0268767	Sterimol/B1: 2.51223	Sterimol/B2: 2.51349	Sterimol/B3: 3.0969
Sterimol/B4: 5.31566	Sterimol/L: 10.7619

Surface and Volume Properties
Accessible surface: 334.122	Positive charged surface: 187.381	Negative charged surface: 146.74	Volume: 146.875
Hydrophobic surface: 292.853	Hydrophilic surface: 41.269

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.