MMsINC Database Search


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MMsINC code: MMs00138436

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)C2(OC(=O)c3c(C2)cccc3)C)ccc1

InChI:

InChI=1/C17H14ClNO3/c1-17(16(21)19-13-7-4-6-12(18)9-13)10-11-5-2-3-8-14(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5909 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -5.00841	SlogP: 3.45027	Reactive groups: 0

Topological Properties
Globularity: 0.163333	Sterimol/B1: 2.14111	Sterimol/B2: 3.18965	Sterimol/B3: 5.02902
Sterimol/B4: 8.04319	Sterimol/L: 14.4152

Surface and Volume Properties
Accessible surface: 523.99	Positive charged surface: 251.148	Negative charged surface: 272.843	Volume: 283.625
Hydrophobic surface: 436.614	Hydrophilic surface: 87.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.