MMsINC Database Search


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MMsINC code: MMs02310513

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(C(=O)c1ccccc1)C1CCC(=CC1)C

InChI:

InChI=1/C14H16O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-7,13H,8-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5551 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.71728	SlogP: 3.3422	Reactive groups: 0

Topological Properties
Globularity: 0.0545	Sterimol/B1: 3.24567	Sterimol/B2: 3.28626	Sterimol/B3: 3.45495
Sterimol/B4: 3.989	Sterimol/L: 15.2452

Surface and Volume Properties
Accessible surface: 464.27	Positive charged surface: 289.003	Negative charged surface: 175.267	Volume: 226.25
Hydrophobic surface: 414.782	Hydrophilic surface: 49.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.