MMsINC Database Search


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MMsINC code: MMs01230603

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1cccc(NC(=O)\C=C\c2oc(cc2)C)c1C

InChI:

InChI=1/C15H14ClNO2/c1-10-6-7-12(19-10)8-9-15(18)17-14-5-3-4-13(16)11(14)2/h3-9H,1-2H3,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2056 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.82041	SlogP: 4.20174	Reactive groups: 0

Topological Properties
Globularity: 0.0138527	Sterimol/B1: 2.55126	Sterimol/B2: 2.78209	Sterimol/B3: 2.98265
Sterimol/B4: 5.84395	Sterimol/L: 16.7458

Surface and Volume Properties
Accessible surface: 526.803	Positive charged surface: 264.163	Negative charged surface: 262.64	Volume: 259.625
Hydrophobic surface: 484.926	Hydrophilic surface: 41.877

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.