MMsINC Database Search


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MMsINC code: MMs02255455

Type: Neutral
Formula: C₁₄H₁₄ClNO

SMILES:

Clc1cc(NCC(O)c2ccccc2)ccc1

InChI:

InChI=1/C14H14ClNO/c15-12-7-4-8-13(9-12)16-10-14(17)11-5-2-1-3-6-11/h1-9,14,16-17H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7021 kcal/mol

Physical Properties
Molecular Weight: 247.725 g/mol	logS: -3.48099	SlogP: 3.581	Reactive groups: 0

Topological Properties
Globularity: 0.0844713	Sterimol/B1: 3.56515	Sterimol/B2: 3.69562	Sterimol/B3: 4.54542
Sterimol/B4: 4.73496	Sterimol/L: 14.5761

Surface and Volume Properties
Accessible surface: 485.493	Positive charged surface: 237.57	Negative charged surface: 247.924	Volume: 240.5
Hydrophobic surface: 428.682	Hydrophilic surface: 56.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.