MMsINC Database Search


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MMsINC code: MMs00010884

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OC(Cc1ccccc1)C

InChI:

InChI=1/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7644 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.54458	SlogP: 1.60987	Reactive groups: 0

Topological Properties
Globularity: 0.0793495	Sterimol/B1: 2.73771	Sterimol/B2: 3.06758	Sterimol/B3: 3.43498
Sterimol/B4: 3.88825	Sterimol/L: 11.0816

Surface and Volume Properties
Accessible surface: 338.341	Positive charged surface: 210.301	Negative charged surface: 128.04	Volume: 152.5
Hydrophobic surface: 278.509	Hydrophilic surface: 59.832

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

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.