MMsINC Database Search


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MMsINC code: MMs02291001

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C/1CCCCC\C\1=C/c1ccc(cc1)C

InChI:

InChI=1/C15H18O/c1-12-7-9-13(10-8-12)11-14-5-3-2-4-6-15(14)16/h7-11H,2-6H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7051 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -3.82401	SlogP: 3.91162	Reactive groups: 1

Topological Properties
Globularity: 0.0500034	Sterimol/B1: 3.04032	Sterimol/B2: 3.07016	Sterimol/B3: 3.20155
Sterimol/B4: 5.2648	Sterimol/L: 13.7458

Surface and Volume Properties
Accessible surface: 434.596	Positive charged surface: 270.196	Negative charged surface: 164.4	Volume: 230.75
Hydrophobic surface: 398.322	Hydrophilic surface: 36.274

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.