MMsINC Database Search


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MMsINC code: MMs03128989

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O1C(C1C)c1ccccc1

InChI:

InChI=1/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7532 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.97713	SlogP: 2.2419	Reactive groups: 1

Topological Properties
Globularity: 0.207929	Sterimol/B1: 2.08486	Sterimol/B2: 3.191	Sterimol/B3: 4.29189
Sterimol/B4: 4.3602	Sterimol/L: 10.0063

Surface and Volume Properties
Accessible surface: 325.003	Positive charged surface: 191.472	Negative charged surface: 133.531	Volume: 145.625
Hydrophobic surface: 305.025	Hydrophilic surface: 19.978

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

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.