MMsINC Database Search


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MMsINC code: MMs01369046

Type: Neutral
Formula: C₁₅H₂₁ClO

SMILES:

ClC(C(=O)c1ccc(cc1)CCCCCC)C

InChI:

InChI=1/C15H21ClO/c1-3-4-5-6-7-13-8-10-14(11-9-13)15(17)12(2)16/h8-12H,3-7H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7234 kcal/mol

Physical Properties
Molecular Weight: 252.785 g/mol	logS: -5.8323	SlogP: 5.03927	Reactive groups: 0

Topological Properties
Globularity: 0.0520633	Sterimol/B1: 2.70953	Sterimol/B2: 3.25784	Sterimol/B3: 4.49882
Sterimol/B4: 4.68106	Sterimol/L: 17.7577

Surface and Volume Properties
Accessible surface: 530.449	Positive charged surface: 322.709	Negative charged surface: 207.74	Volume: 267.75
Hydrophobic surface: 392.981	Hydrophilic surface: 137.468

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.