MMsINC Database Search


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MMsINC code: MMs00465713

Type: Neutral
Formula: C₁₄H₂₁ClO

SMILES:

ClCCCC(O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H21ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9,13,16H,4-5,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6502 kcal/mol

Physical Properties
Molecular Weight: 240.774 g/mol	logS: -4.3443	SlogP: 4.132	Reactive groups: 1

Topological Properties
Globularity: 0.0930317	Sterimol/B1: 2.61823	Sterimol/B2: 3.10852	Sterimol/B3: 4.0746
Sterimol/B4: 4.74727	Sterimol/L: 15.8996

Surface and Volume Properties
Accessible surface: 491.784	Positive charged surface: 293.623	Negative charged surface: 198.161	Volume: 253.375
Hydrophobic surface: 330.344	Hydrophilic surface: 161.44

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.