MMsINC Database Search


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MMsINC code: MMs02764653

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)NCC1OCCC1

InChI:

InChI=1/C14H18ClNO3/c1-2-18-13-6-5-10(8-12(13)15)14(17)16-9-11-4-3-7-19-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4921 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.33791	SlogP: 2.6475	Reactive groups: 0

Topological Properties
Globularity: 0.0195321	Sterimol/B1: 2.97885	Sterimol/B2: 3.05463	Sterimol/B3: 4.14854
Sterimol/B4: 5.00205	Sterimol/L: 17.8742

Surface and Volume Properties
Accessible surface: 541.958	Positive charged surface: 350.918	Negative charged surface: 191.04	Volume: 267.125
Hydrophobic surface: 464.89	Hydrophilic surface: 77.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.