MMsINC Database Search


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MMsINC code: MMs00059916

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

Clc1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C11H14ClNO/c1-8(2)7-13-11(14)9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5584 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.99605	SlogP: 2.7258	Reactive groups: 0

Topological Properties
Globularity: 0.039936	Sterimol/B1: 2.33142	Sterimol/B2: 3.65072	Sterimol/B3: 3.66389
Sterimol/B4: 5.50638	Sterimol/L: 13.46

Surface and Volume Properties
Accessible surface: 433.107	Positive charged surface: 233.832	Negative charged surface: 199.275	Volume: 207.125
Hydrophobic surface: 351.447	Hydrophilic surface: 81.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.