MMsINC Database Search


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MMsINC code: MMs02856776

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

OC1C=C2c3c(cc(cc3-c3c2cccc3)C)C1O

InChI:

InChI=1/C17H14O2/c1-9-6-12-10-4-2-3-5-11(10)13-8-15(18)17(19)14(7-9)16(12)13/h2-8,15,17-19H,1H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9388 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.61387	SlogP: 2.72781	Reactive groups: 0

Topological Properties
Globularity: 0.0470935	Sterimol/B1: 2.35699	Sterimol/B2: 3.1222	Sterimol/B3: 3.26433
Sterimol/B4: 8.46784	Sterimol/L: 12.0758

Surface and Volume Properties
Accessible surface: 459.56	Positive charged surface: 277.121	Negative charged surface: 171.218	Volume: 245.25
Hydrophobic surface: 364.717	Hydrophilic surface: 94.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.