MMsINC Database Search


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MMsINC code: MMs02900354

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O(Cc1ccccc1)CC=C

InChI:

InChI=1/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1305 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.99731	SlogP: 2.6556	Reactive groups: 0

Topological Properties
Globularity: 0.0877209	Sterimol/B1: 2.38579	Sterimol/B2: 3.35254	Sterimol/B3: 3.93291
Sterimol/B4: 4.08417	Sterimol/L: 12.8737

Surface and Volume Properties
Accessible surface: 381.799	Positive charged surface: 231.088	Negative charged surface: 150.711	Volume: 169.875
Hydrophobic surface: 306.953	Hydrophilic surface: 74.846

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.